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Force fields and molecular dynamics simulations
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
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Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-topenalex-snapshot
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
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Merck molecular force field. IV. conformational energies and geometries for MMFF94
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<616::aid-jcc5>3.0.co;2-xopenalex-snapshot
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<642::aid-jcc6>3.0.co;2-uopenalex-snapshot
An improved force field (MM4) for saturated hydrocarbons
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199803)19:4<377::aid-jcc1>3.0.co;2-popenalex-snapshot
Comparison of methods for deriving atomic charges from the electrostatic potential and moments
inferredcites →https://doi.org/10.1002/andp.19213690304openalex-snapshot
Die Berechnung optischer und elektrostatischer Gitterpotentiale
inferredcites →https://doi.org/10.1002/jcc.10083openalex-snapshot
Modern protein force fields behave comparably in molecular dynamics simulations
inferredcites →https://doi.org/10.1002/jcc.10128openalex-snapshot
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
inferredcites →https://doi.org/10.1002/jcc.10243openalex-snapshot
nMoldyn: A program package for a neutron scattering oriented analysis of molecular dynamics simulations
inferredcites →https://doi.org/10.1002/jcc.10355openalex-snapshot
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
inferredcites →https://doi.org/10.1002/jcc.1074openalex-snapshot
Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals
inferredcites →https://doi.org/10.1002/jcc.1074.absopenalex-snapshot
Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals
inferredcites →https://doi.org/10.1002/jcc.1166openalex-snapshot
Combined ab initio/empirical approach for optimization of Lennard‐Jones parameters for polar‐neutral compounds
inferredcites →https://doi.org/10.1002/jcc.20082openalex-snapshot
Empirical force fields for biological macromolecules: Overview and issues
inferredcites →https://doi.org/10.1002/jcc.20090openalex-snapshot
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
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Scalable molecular dynamics with NAMD
inferredcites →https://doi.org/10.1002/jcc.20290openalex-snapshot
The Amber biomolecular simulation programs
inferredcites →https://doi.org/10.1002/jcc.20303openalex-snapshot
The GROMOS software for biomolecular simulation: GROMOS05
inferredcites →https://doi.org/10.1002/jcc.20386openalex-snapshot
Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides
inferredcites →https://doi.org/10.1002/jcc.21287openalex-snapshot
CHARMM: The biomolecular simulation program
inferredcites →https://doi.org/10.1002/jcc.21450openalex-snapshot
Basic ingredients of free energy calculations: A review
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ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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New spherical‐cutoff methods for long‐range forces in macromolecular simulation
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Computational Methods for Protein Structure Prediction and Modeling
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Thermostat Algorithms for Molecular Dynamics Simulations
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Error estimates on averages of correlated data
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QM/MM: what have we learned, where are we, and where do we go from here?
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Molecular Dynamics Simulations
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Structure of water; A Monte Carlo calculation
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On the relative merits of flexible versus rigid models for use in computer simulations of molecular liquids
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A new method of error analysis for molecular simulations
inferredcites →https://doi.org/10.1016/0010-4655(95)00048-kopenalex-snapshot
nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations
inferredcites →https://doi.org/10.1016/0021-9991(77)90098-5openalex-snapshot
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
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Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
inferredcites →https://doi.org/10.1016/0166-1280(93)87060-qopenalex-snapshot
Molecular dynamics simulation, elementary methods
inferredcites →https://doi.org/10.1016/0167-7322(88)80022-9openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1016/0263-7855(96)00018-5openalex-snapshot
VMD: Visual molecular dynamics
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Potential energy functions
inferredcites →https://doi.org/10.1016/b978-0-12-267351-1.x5000-7openalex-snapshot
Understanding Molecular Simulation: From Algorithms to Applications
inferredcites →https://doi.org/10.1016/j.cplett.2007.09.063openalex-snapshot
A new reactive potential for the molecular dynamics simulation of liquid water
inferredcites →https://doi.org/10.1016/j.sbi.2009.03.004openalex-snapshot
Long-timescale molecular dynamics simulations of protein structure and function
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Molecular Dynamics Simulations of the Complete Satellite Tobacco Mosaic Virus
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Conformational analysis—CI
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A reappraisal of what we have learnt during three decades of computer simulations on water
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Polarizable force fields
inferredcites →https://doi.org/10.1016/s0959-440x(02)00308-1openalex-snapshot
Molecular dynamics simulations
inferredcites →https://doi.org/10.1016/s1093-3263(98)00003-5openalex-snapshot
Visualization of solvation structures in liquid mixtures
inferredcites →https://doi.org/10.1017/9781108555586openalex-snapshot
Electronic structure basic theory and practical methods
inferredcites →https://doi.org/10.1017/cbo9780511816581openalex-snapshot
The Art of Molecular Dynamics Simulation
inferredcites →https://doi.org/10.1021/ar020082ropenalex-snapshot
Molecular Dynamics Simulations of Biomolecules
inferredcites →https://doi.org/10.1021/ci034148oopenalex-snapshot
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms
inferredcites →https://doi.org/10.1021/ci900009fopenalex-snapshot
Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions
inferredcites →https://doi.org/10.1021/ct700127wopenalex-snapshot
Polarizable Force Fields: History, Test Cases, and Prospects
inferredcites →https://doi.org/10.1021/ct700164kopenalex-snapshot
On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic Polarization
inferredcites →https://doi.org/10.1021/ct700167bopenalex-snapshot
Design of a Next Generation Force Field: The X-POL Potential
inferredcites →https://doi.org/10.1021/ct7001754openalex-snapshot
Polarization Effects for Hydrogen-Bonded Complexes of Substituted Phenols with Water and Chloride Ion
inferredcites →https://doi.org/10.1021/ct800239qopenalex-snapshot
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
inferredcites →https://doi.org/10.1021/ct900292ropenalex-snapshot
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer
inferredcites →https://doi.org/10.1021/j100044a039openalex-snapshot
A Polarizable Intermolecular Potential Function for Simulation of Liquid Alcohols
inferredcites →https://doi.org/10.1021/j100142a004openalex-snapshot
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
inferredcites →https://doi.org/10.1021/j100161a070openalex-snapshot
Charge equilibration for molecular dynamics simulations
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot
Molecular mechanics. The MM3 force field for hydrocarbons. 1
inferredcites →https://doi.org/10.1021/ja00467a001openalex-snapshot
Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
inferredcites →https://doi.org/10.1021/ja025789nopenalex-snapshot
Peptide Loop-Closure Kinetics from Microsecond Molecular Dynamics Simulations in Explicit Solvent
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jp004368uopenalex-snapshot
ReaxFF: A Reactive Force Field for Hydrocarbons
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Understanding Modern Molecular Dynamics: Techniques and Applications
inferredcites →https://doi.org/10.1021/jp0350971openalex-snapshot
Evaluation of ab Initio Charge Determination Methods for Use in Continuum Solvation Calculations
inferredcites →https://doi.org/10.1021/jp076825dopenalex-snapshot
Systematic Comparison of Empirical Forcefields for Molecular Dynamic Simulation of Insulin
inferredcites →https://doi.org/10.1021/jp101581hopenalex-snapshot
Experimental Verification of Force Fields for Molecular Dynamics Simulations Using Gly-Pro-Gly-Gly
inferredcites →https://doi.org/10.1021/jp1070715openalex-snapshot
Structure of a Prototypic Ionic Liquid: Ethyl-methylimidazolium Bromide
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inferredcites →https://doi.org/10.1021/jp910674dopenalex-snapshot
Current Status of the AMOEBA Polarizable Force Field
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
inferredcites →https://doi.org/10.1021/jp980939vopenalex-snapshot
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
inferredcites →https://doi.org/10.1021/jp992433yopenalex-snapshot
Understanding Modern Molecular Dynamics: Techniques and Applications
inferredcites →https://doi.org/10.1021/ma00234a015openalex-snapshot
Effect of constraints on the dynamics of macromolecules
inferredcites →https://doi.org/10.1038/nsb0902-646openalex-snapshot
Molecular dynamics simulations of biomolecules
inferredcites →https://doi.org/10.1039/b805531aopenalex-snapshot
What ice can teach us about water interactions: a critical comparison of the performance of different water models
inferredcites →https://doi.org/10.1063/1.1287333openalex-snapshot
Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
inferredcites →https://doi.org/10.1063/1.1319615openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1589749openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot
Equation of State Calculations by Fast Computing Machines
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Phase Transition for a Hard Sphere System
inferredcites →https://doi.org/10.1063/1.2198208openalex-snapshot
Liquid water simulation: A critical examination of cutoff length
inferredcites →https://doi.org/10.1063/1.439486openalex-snapshot
Molecular dynamics simulations at constant pressure and/or temperature
inferredcites →https://doi.org/10.1063/1.447334openalex-snapshot
A unified formulation of the constant temperature molecular dynamics methods
inferredcites →https://doi.org/10.1063/1.448118openalex-snapshot
Molecular dynamics with coupling to an external bath
inferredcites →https://doi.org/10.1063/1.452965openalex-snapshot
Error analysis in computer simulations
inferredcites →https://doi.org/10.1063/1.457480openalex-snapshot
Error estimates on averages of correlated data
inferredcites →https://doi.org/10.1063/1.462271openalex-snapshot
Phase diagrams of Lennard-Jones fluids
inferredcites →https://doi.org/10.1063/1.463137openalex-snapshot
Reversible multiple time scale molecular dynamics
inferredcites →https://doi.org/10.1063/1.463940openalex-snapshot
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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Structure in liquid water: A study of spatial distribution functions
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Constant pressure molecular dynamics algorithms
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A generalized reaction field method for molecular dynamics simulations
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Effect of the treatment of long-range forces on the dynamics of ions in aqueous solutions
inferredcites →https://doi.org/10.1063/1.470648openalex-snapshot
Constant pressure molecular dynamics simulation: The Langevin piston method
inferredcites →https://doi.org/10.1063/1.476022openalex-snapshot
Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water
inferredcites →https://doi.org/10.1063/1.478704openalex-snapshot
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Molecular Dynamics Simulation: Elementary Methods
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Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
inferredcites →https://doi.org/10.1080/00268977300102101openalex-snapshot
Monte Carlo studies of the dielectric properties of water-like models
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On the calculation of specific heats, thermal pressure coefficients and compressibilities in molecular dynamics simulations
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The computer simulation of polar liquids
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Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations
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A molecular dynamics study of polarizable water
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DL_POLY: Application to molecular simulation
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DRF90: a polarizable force field
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Neutron and x-ray diffraction studies of liquids and glasses
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Shell model simulations by adiabatic dynamics
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Computer Simulation of Liquids
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The classical equation of state of gaseous helium, neon and argon
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Ensemble Dependence of Fluctuations with Application to Machine Computations
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Statistical Error Due to Finite Time Averaging in Computer Experiments
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Correlations in Space and Time and Born Approximation Scattering in Systems of Interacting Particles
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Statistics of correlation functions from molecular dynamics
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Extracting the Dynamic Motion of Proteins Using Normal Mode Analysis
inferred← citeshttps://doi.org/10.1007/978-1-4939-8894-5_9openalex-snapshot
Single-Molecule Force Spectroscopy: Experiments, Analysis, and Simulations
inferred← citeshttps://doi.org/10.1007/978-3-030-19026-2_9openalex-snapshot
Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields
inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_2openalex-snapshot
Review: Simulation Models for Materials and Biomolecules
inferred← citeshttps://doi.org/10.1007/978-3-030-94651-7_7openalex-snapshot
Molecular Dynamics Simulations: Concept, Methods, and Applications
inferred← citeshttps://doi.org/10.1007/978-3-030-95895-4_1openalex-snapshot
Drug Discovery Paradigms: Target-Based Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_27openalex-snapshot
Molecular Dynamics in Predicting the Stability of Drug-Receptor Interactions
inferred← citeshttps://doi.org/10.1007/978-94-017-8896-0_15openalex-snapshot
Molecular Dynamics Simulations of Polyplexes and Lipoplexes Employed in Gene Delivery
inferred← citeshttps://doi.org/10.1007/978-981-15-8936-2_10openalex-snapshot
In Silico Approach in Drug Design and Drug Discovery: An Update
inferred← citeshttps://doi.org/10.1007/978-981-15-8936-2_13openalex-snapshot
Molecular Dynamic Simulation of Intrinsically Disordered Proteins and Relevant Forcefields
inferred← citeshttps://doi.org/10.1007/978-981-96-4154-3_13openalex-snapshot
Protein Binding Prediction by Computational Methods
inferred← citeshttps://doi.org/10.1007/978-981-97-0888-8_1openalex-snapshot
Polymer Composites: Synthesis, Application, and Basic Theoretical Aspects
inferred← citeshttps://doi.org/10.1007/s00214-022-02878-6openalex-snapshot
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
inferred← citeshttps://doi.org/10.1007/s00214-023-02997-8openalex-snapshot
Automatic characterization of drug/amino acid interactions by energy decomposition analysis
inferred← citeshttps://doi.org/10.1007/s00239-021-10034-0openalex-snapshot
Phylogenetic and Ancestral Sequence Reconstruction of SARS-CoV-2 Reveals Latent Capacity to Bind Human ACE2 Receptor
inferred← citeshttps://doi.org/10.1007/s00289-022-04216-zopenalex-snapshot
A review of the mechanical, thermal and tribological properties of graphene reinforced polymer nanocomposites: a molecular dynamics simulations methods
inferred← citeshttps://doi.org/10.1007/s00422-025-01026-0openalex-snapshot
Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development
inferred← citeshttps://doi.org/10.1007/s00894-024-05996-zopenalex-snapshot
Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide
inferred← citeshttps://doi.org/10.1007/s10762-019-00648-3openalex-snapshot
Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids
inferred← citeshttps://doi.org/10.1007/s10822-020-00363-5openalex-snapshot
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
inferred← citeshttps://doi.org/10.1007/s10853-025-10755-3openalex-snapshot
Neural network potential model molecular dynamics study on the effect of temperature and pressure on the lattice thermal conductivity of Mg3Sb2
inferred← citeshttps://doi.org/10.1007/s10853-025-11900-8openalex-snapshot
Structural, dissolution, and dynamic properties of binary (1-x)SiO2-xCaO melt-derived bioactive glasses using computational simulation analysis
inferred← citeshttps://doi.org/10.1007/s10965-018-1647-7openalex-snapshot
A computational and experimental approach to develop minocycline-imprinted hydrogels and determination of their drug delivery performances
inferred← citeshttps://doi.org/10.1007/s11030-021-10277-5openalex-snapshot
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
inferred← citeshttps://doi.org/10.1007/s11356-024-34902-6openalex-snapshot
Investigating PCB degradation by indigenous fungal strains isolated from the transformer oil–contaminated site: degradation kinetics, Bayesian network, artificial neural networks, QSAR with DFT, molecular docking, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s11665-025-12948-yopenalex-snapshot
Strain Rate and Size Effects on Deformation, Dislocation Evolution, and Phase Transformation in Magnesium Single Crystals: An Atomistic Study
inferred← citeshttps://doi.org/10.1007/s13202-020-01003-2openalex-snapshot
A review of molecular dynamics simulations in the designing of effective shale inhibitors: application for drilling with water-based drilling fluids
inferred← citeshttps://doi.org/10.1007/s40430-026-06630-0openalex-snapshot
Investigating the effects of adding nano copper oxide on the thermal conductivity coefficient of lubricants using molecular dynamic simulation and experimental methods
inferred← citeshttps://doi.org/10.1007/s41871-022-00148-4openalex-snapshot
Indirect Measurement Methods for Quality and Process Control in Nanomanufacturing
inferred← citeshttps://doi.org/10.1007/s42102-021-00076-9openalex-snapshot
A Novel Notion of Local and Nonlocal Deformation-Gamuts to Model Elastoplastic Deformation
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From nanoparticles to mesoporous materials
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Algorithms for Structure Comparison and Analysis: Homology Modelling of Proteins
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00002-xopenalex-snapshot
Computational Drug Design Methods—Current and Future Perspectives
inferred← citeshttps://doi.org/10.1016/b978-0-12-821471-8.00005-2openalex-snapshot
Molecular dynamics simulations
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Multi-scale modeling of crystal-fluid interactions: State-of-the-art, challenges and prospects
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Mechanical properties of carbon nanomaterials
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Flexoelectricity theories and modeling in ceramics
inferred← citeshttps://doi.org/10.1016/b978-0-443-14131-7.00008-0openalex-snapshot
Characterization of polymer and two-dimensional nanocomposites: a molecular dynamics approach
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Modeling and simulation strategies for water purification membranes
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Current advances on the development of BET inhibitors: insights from computational methods
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Molecular dynamics simulations: Insights into protein and protein ligand interactions
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Peptide science: A “rule model” for new generations of peptidomimetics
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Design of novel cell penetrating peptides for the delivery of trehalose into mammalian cells
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Mechanistic insights into the role of glycosaminoglycans in delivery of polymeric nucleic acid nanoparticles by molecular dynamics simulations
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Current advancement in AI-integrated drug discovery: Methods and applications
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Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites
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Determination of confined fluid phase behavior using extended Peng-Robinson equation of state
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Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model
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High-throughput computational screening of metal organic frameworks (MOFs) for CO2 selective separations: trends, challenges, and future perspectives
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Competitive adsorption of water and collector molecules on sulfide mineral surfaces
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Kinetic model of polyunsaturated fatty acids oxidation in micelles
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Prediction of surface excess adsorption and retention factors in reversed-phase liquid chromatography from molecular dynamics simulations
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Electrochemical behavior of mild steel coated with long alkyl-chain benzothiazole derivatives in acid solution: Effect of aliphatic chain length
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A critical study of the parameters governing molecular dynamics simulations of nanostructured materials
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A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems
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Geo-Measures: A PyMOL plugin for protein structure ensembles analysis
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Insights into the behaviour of phosphorylated DNA breaks from molecular dynamic simulations
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Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture
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Application of the polarized structure-specific backbone charge scheme on the folding of Beta3s
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Determining the unbinding events and conserved motions associated with the pyrazinamide release due to resistance mutations of Mycobacterium tuberculosis pyrazinamidase
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Temperature guided behavioral transitions in confined helium: Gas-wall interaction effects on dynamics and transport in the cryogenic limit
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Water desalination and ionic selectivity in kagome-graphene membranes
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Molecular dynamics-driven drug discovery: leaping forward with confidence
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PyMACS: A python-based automation suite for GROMACS molecular dynamics setup, simulation, and analysis
inferred← citeshttps://doi.org/10.1016/j.eml.2022.101803openalex-snapshot
PRESTO: Rapid protein mechanical strength prediction with an end-to-end deep learning model
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Effect of polycaprolactone percentage on thermal and mechanical behavior of polyurethane/polycaprolactone/graphene oxide nanocomposite utilizing molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.est.2020.101321openalex-snapshot
Investigation of tetracosane thermal transport in presence of graphene and carbon nanotube fillers––A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.est.2025.119465openalex-snapshot
Computational frontiers in advancing inorganic solid-state electrolytes for the next-generation lithium batteries
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Application of the molecular dynamics simulation GROMACS in food science
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Machine learning assisted molecular modeling from biochemistry to petroleum engineering: A review
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Trends in therapeutic antibody affinity maturation: From in-vitro towards next-generation sequencing approaches
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In silico phytochemical profiling of Tulsi (Ocimum tenuiflorum) for potential anti-breast cancer activity
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Insight into uranyl binding by cyclic peptides from molecular dynamics and density functional theory
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Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics
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Benchmark of machine learning force fields for silica zeolites
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A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation
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Performance of various models in structural characterization of n -butanol: Molecular dynamics and X-ray scattering studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.03.015openalex-snapshot
Characterization of the supramolecular assembly in 1,4-butanediol
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Cyanine dyes derived inhibition of insulin fibrillization
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Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126052openalex-snapshot
Performance improving of concentrated solar power systems with nanofluids: A review based on molecular dynamics
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A comprehensive exploration of structural, vibrational, optical, thermal and corrosion inhibition properties of trihexyl(tetradecyl)phosphonium dicyanamide ionic liquid: Experimental and theoretical methods
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Absorption of CO2 and Sulfur-containing sour components from natural gas using aqueous Tetrabutylphosphonium acetate: Molecular dynamics simulations
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Investigation of the dynamic interaction between dopants and oxygen vacancies in amorphous Nb2O5: Simulation and experimental study
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Interfacial effects of microfluidics versus bulk method on drug delivery of pH-responsive micelles based on docetaxel-loaded oxazoline triblock copolymer: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2023.106586openalex-snapshot
Effective parameters on the combustion performance of coated aluminum hydride nanoparticles: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2026.115306openalex-snapshot
Molecular dynamics simulations in biomaterials science: Atomistic modeling across bioactive glasses and ceramics, polymers, metals and composites
inferred← citeshttps://doi.org/10.1016/j.polymer.2026.129726openalex-snapshot
Synthesis and modeling of a hexatopic terpyridine-terminated polyphenylene dendrimer
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Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.rineng.2024.103484openalex-snapshot
Phosphonium-based ionic liquids for separating H2S and CO2 from natural gas: insights from molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.rinp.2019.102605openalex-snapshot
Efficient methods of X-ray diffraction pattern inversion
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Mechanistic insights into the Orai channel by molecular dynamics simulations
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Atomistic and coarse-grained simulations of membrane proteins: A practical guide
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Perspective on the Future Approaches to Predict Retention in Liquid Chromatography
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Quantifying the Local Structure of Nanocrystals, Glasses, and Interfaces Using TEM-Based Diffraction
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MOF-Based Membranes for Gas Separations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01111openalex-snapshot
Machine Learning Force Fields
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Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials
inferred← citeshttps://doi.org/10.1021/acs.est.6c05123openalex-snapshot
Intrinsic Ion Properties Regulate Metal Binding and Supramolecular Assembly in Humic Acid Systems
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00688openalex-snapshot
Davis Computational Spectroscopy Workflow—From Structure to Spectra
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Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00422openalex-snapshot
TIDGN: A Transfer Learning Framework for Predicting Interactions of Intrinsically Disordered Proteins with High Conformational Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00565openalex-snapshot
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02407openalex-snapshot
Artificial Intelligence in the Discovery and Design of Ionic Liquids for Thermal Energy Applications
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00173openalex-snapshot
Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00598openalex-snapshot
Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00880openalex-snapshot
Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00696openalex-snapshot
A Simple Representation of Three-Dimensional Molecular Structure
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Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03364openalex-snapshot
Development of All-Atom Empirical Potentials for Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP) Based on their Crystal Phase Structures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c00215openalex-snapshot
The Role of Energy Scales for the Structure of Ionic Liquids at Electrified Interfaces: A Theory-Based Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c00129openalex-snapshot
Structure of Novel Phosphonium-Based Ionic Liquids with S and O Substitutions from Experiments and a Mixed Quantum-Classical Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c07277openalex-snapshot
Insights into the Electronic and Structural Properties of Cellulose and Amylose: A Comparative Force Field Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c03524openalex-snapshot
Charge Tethering Drives Intermediate-Range Order and Slow Dynamics in Zwitterionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b01127openalex-snapshot
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c06615openalex-snapshot
Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO4: A Machine-Learned Force Field Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c03451openalex-snapshot
Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b03254openalex-snapshot
Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors
inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c02393openalex-snapshot
Polarization Controlled Assembly of Ultrathin Thiorphan Nanostructures on ZnO Surface Facets
inferred← citeshttps://doi.org/10.1021/acs.macromol.4c00174openalex-snapshot
Topological Biopassive Brushes. From Linear to Cyclic, from Atomistic to Coarse-Grained Poly(2-ethyl-2-oxazoline)
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b01836openalex-snapshot
Modeling and Simulations of Polymers: A Roadmap
inferred← citeshttps://doi.org/10.1021/acs.nanolett.6c00617openalex-snapshot
SimHS-AFMfit-MD: An Integrative Approach for Inferring Alpha-Actinin Atomic Conformational Dynamics
inferred← citeshttps://doi.org/10.1021/acsaem.2c03875openalex-snapshot
Characterizing the Impact of Mg-Doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acsomega.4c11619openalex-snapshot
Terahertz Modulation of Surface Wettability: Insights from Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acspolymersau.1c00027openalex-snapshot
Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering
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Advanced nano modification of ecofriendly glauconite clay for high efficiency methylene blue dye adsorption
inferred← citeshttps://doi.org/10.1039/9781839169342-00178openalex-snapshot
Recent advances in machine learning for electronic excited state molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c7ra05918copenalex-snapshot
Brain grants permission of access to Zika virus but denies entry to drugs: a molecular modeling perspective to infiltrate the boundary
inferred← citeshttps://doi.org/10.1039/c9ce01436eopenalex-snapshot
An ab initio molecular dynamics method for cocrystal prediction: validation of the approach
inferred← citeshttps://doi.org/10.1039/c9cp00970aopenalex-snapshot
Interplay between synthetic conditions and micromorphology in poly(3,4-ethylenedioxythiophene):tosylate (PEDOT:Tos): an atomistic investigation
inferred← citeshttps://doi.org/10.1039/d0ra01847copenalex-snapshot
Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties
inferred← citeshttps://doi.org/10.1039/d1nj01145fopenalex-snapshot
Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations
inferred← citeshttps://doi.org/10.1039/d2cp05423jopenalex-snapshot
Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities
inferred← citeshttps://doi.org/10.1039/d2ob01466aopenalex-snapshot
Hoogsteen triplexes stabilized through ethynyl-linked pyrene-indole synthesized by high-temperature Sonogashira coupling
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Molecular dynamics simulations of phase change materials for thermal energy storage: a review
inferred← citeshttps://doi.org/10.1039/d2sm00636gopenalex-snapshot
Information-theoretical measures identify accurate low-resolution representations of protein configurational space
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Understanding the formation chemistry of native solid electrolyte interphase over lithium anode and its implications using a LiTFSI/TME-TTE electrolyte and polysulfide additive
inferred← citeshttps://doi.org/10.1039/d4cc01557fopenalex-snapshot
All-atom molecular dynamics simulations of polymer and polyelectrolyte brushes
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Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies
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Origins of curvature in meso -tetra(4-sulfonatophenyl) porphine aggregation: molecular dynamics and electronic spectroscopy
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Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory
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Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements
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Transfer learning using attentions across atomic systems with graph neural networks (TAAG)
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Stress and heat flux via automatic differentiation
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Advances in modelling switchable mechanically interlocked molecular architectures
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Comparison between molecular dynamics potentials for simulation of graphene-based nanomaterials for biomedical applications
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Identification of potential therapeutic phytocompounds targeting the G-glycoprotein of Nipah Virus: an in-silico study
inferred← citeshttps://doi.org/10.1080/08927022.2021.1979539openalex-snapshot
Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume
inferred← citeshttps://doi.org/10.1080/08927022.2026.2659205openalex-snapshot
Atomic-scale insights into diameter- and defect-dependent strengthening mechanisms of CuNi@CNT nanocomposites
inferred← citeshttps://doi.org/10.1080/15583724.2023.2174136openalex-snapshot
Revealing Structural and Physical Properties of Polylactide: What Simulation Can Do beyond the Experimental Methods
inferred← citeshttps://doi.org/10.1088/1361-6404/abf05bopenalex-snapshot
Lattice elasticity, waves and temperature from an interaction potential
inferred← citeshttps://doi.org/10.1088/1402-4896/ad0e53openalex-snapshot
Force field study of catechol dimers and catechol-(H2O)n clusters
inferred← citeshttps://doi.org/10.1088/1402-4896/adf14bopenalex-snapshot
Enabling ease of access to quantum chemistry with transformer-based text encoding and physics-informed multilayer perceptron
inferred← citeshttps://doi.org/10.1088/1757-899x/702/1/012030openalex-snapshot
Interaction study between M-Phenylenediamine, Trimesoyl Chloride and Nylon 66 using Molecular Dynamic Simulation
inferred← citeshttps://doi.org/10.1101/2025.09.01.673405openalex-snapshot
QuantaMind MD enables protein modeling with ab initio accuracy
inferred← citeshttps://doi.org/10.1103/physrevb.108.l100302openalex-snapshot
Heat flux for semilocal machine-learning potentials
inferred← citeshttps://doi.org/10.1103/physreve.105.015311openalex-snapshot
Quality of uncertainty estimates from neural network potential ensembles
inferred← citeshttps://doi.org/10.1103/physrevmaterials.5.015603openalex-snapshot
Density functional modeling and total scattering analysis of the atomic structure of a quaternary CaO−MgO−Al2O3−SiO2 (CMAS) glass: Uncovering the local environment of calcium and magnesium
inferred← citeshttps://doi.org/10.1109/globconet56651.2023.10150063openalex-snapshot
Molecular Dynamics Simulation by Implementing Parallel Computing and Big Data Principles
inferred← citeshttps://doi.org/10.1109/tc.2025.3595078openalex-snapshot
Parallelization Strategies for DeepMD-Kit Using OpenMP: Enhancing Efficiency in Machine Learning-Based Molecular Simulations
inferred← citeshttps://doi.org/10.1111/apha.13376openalex-snapshot
Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion
inferred← citeshttps://doi.org/10.11144/javeriana.10554.63547openalex-snapshot
Modelación de procesos de interacción y fijación de metales pesados en interfaces biológicas
inferred← citeshttps://doi.org/10.1126/sciadv.adn4397openalex-snapshot
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
inferred← citeshttps://doi.org/10.1134/s0036024426701384openalex-snapshot
Assessment of Polarization of the Hydrophilic Part of Glycerophospholipids and Cholesterol
inferred← citeshttps://doi.org/10.1142/s0219633620400088openalex-snapshot
Xanthine oxidoreductase inhibition – A review of computational aspect
inferred← citeshttps://doi.org/10.1142/s2424913021430049openalex-snapshot
Experimental and theoretical characterization of the interfacial adhesion of 2D heterogeneous materials: A review
inferred← citeshttps://doi.org/10.1142/s2737416521420072openalex-snapshot
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications
inferred← citeshttps://doi.org/10.11606/d.59.2021.tde-05042021-155326openalex-snapshot
Estudo teórico de opioides sintéticos no contexto das novas substâncias psicoativas
inferred← citeshttps://doi.org/10.11606/d.59.2023.tde-18082023-083520openalex-snapshot
Estudo teórico relacionado a candidatos de vacinas para dependência de cocaína
inferred← citeshttps://doi.org/10.11606/d.76.2019.tde-30082019-155545openalex-snapshot
Validação de métodos de Monte Carlo para avaliação de energia de interação proteína-ligante
inferred← citeshttps://doi.org/10.11606/d.95.2019.tde-12092019-114851openalex-snapshot
Análise estrutural de sítios de fosforilação em proteína
inferred← citeshttps://doi.org/10.1186/s12964-018-0239-9openalex-snapshot
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
inferred← citeshttps://doi.org/10.12688/f1000research.27141.1openalex-snapshot
Benchmark assessment of molecular geometries and energies from small molecule force fields
inferred← citeshttps://doi.org/10.12794/metadc1752407openalex-snapshot
Thermal Transport Modeling in Three-Dimensional Pillared-Graphene Structures for Efficient Heat Removal
inferred← citeshttps://doi.org/10.1515/9783110714012-007openalex-snapshot
169Chapter 7 Phase Separation and Interface in Polymers: Blends, IPN, Composites
inferred← citeshttps://doi.org/10.1515/psr-2019-0066openalex-snapshot
Combined approach of homology modeling, molecular dynamics, and docking: computer-aided drug discovery
inferred← citeshttps://doi.org/10.1515/psr-2019-0128openalex-snapshot
Molecular mechanics approaches for rational drug design: forcefields and solvation models
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