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A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

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Outgoing claims: the papers this work cites, builds on, or argues with.

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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00577openalex-snapshot

Noncovalent Interactions by Quantum Monte Carlo

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Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00197openalex-snapshot

Analytical Model of Electron Density and Its Machine Learning Inference

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00440openalex-snapshot

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00328openalex-snapshot

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations

inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00491openalex-snapshot

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01163openalex-snapshot

Evidence That Less Can Be More for Transferable Force Fields

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aRMSD: A Comprehensive Tool for Structural Analysis

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00767openalex-snapshot

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00585openalex-snapshot

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00683openalex-snapshot

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01326openalex-snapshot

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00178openalex-snapshot

Automated Construction of Quantum–Classical Hybrid Models

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00195openalex-snapshot

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00213openalex-snapshot

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00788openalex-snapshot

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

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Solvation Free Energies in Subsystem Density Functional Theory

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A Bond-Energy/Bond-Order and Populations Relationship

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00661openalex-snapshot

Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00930openalex-snapshot

Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00568openalex-snapshot

Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package

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Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01141openalex-snapshot

System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01416openalex-snapshot

Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01417openalex-snapshot

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01272openalex-snapshot

easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00260openalex-snapshot

Quantum Corrections to the Free Energy Difference between Peptides and Proteins Conformers

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00400openalex-snapshot

Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C 6 Dispersion Coefficients

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00548openalex-snapshot

Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00642openalex-snapshot

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00666openalex-snapshot

Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01057openalex-snapshot

Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective

inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01237openalex-snapshot

Development of a True Transition State Force Field from Quantum Mechanical Calculations

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00254openalex-snapshot

PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00027openalex-snapshot

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00239openalex-snapshot

Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method

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Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00705openalex-snapshot

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00969openalex-snapshot

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

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Accurate Evaluation of the Dispersion Energy in the Simulation of Gas Adsorption into Porous Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00746openalex-snapshot

Self-Consistent Biased Fine-Tuning for Highly Accurate Reaction-Specific Machine-Learning Interatomic Potentials

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00118openalex-snapshot

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00359openalex-snapshot

Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00602openalex-snapshot

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00772openalex-snapshot

Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory─The Advantage of Long-Range Corrected Functionals

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00903openalex-snapshot

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00018openalex-snapshot

Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00218openalex-snapshot

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01031openalex-snapshot

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot

GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00143openalex-snapshot

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00713openalex-snapshot

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00855openalex-snapshot

Self-Parametrizing System-Focused Atomistic Models

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00975openalex-snapshot

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01156openalex-snapshot

Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding

inferred← citeshttps://doi.org/10.1021/acs.joc.6b00416openalex-snapshot

Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (−)-α-Santonin by Experiment and Theory

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05461openalex-snapshot

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.0c05983openalex-snapshot

Exchange Spin Coupling from Gaussian Process Regression

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b05875openalex-snapshot

Dispersion Interactions in QM/EFP

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b09183openalex-snapshot

Proton-Transfer-Induced Fluorescence in Self-Assembled Short Peptides

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b12006openalex-snapshot

Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c01401openalex-snapshot

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05206openalex-snapshot

Assessing Molecular Dynamics Simulations with Solvatochromism Modeling

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c01292openalex-snapshot

Fluoride Electrolyte Discovery via Reactivity Guided Genetic Algorithms

inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b09175openalex-snapshot

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10746openalex-snapshot

Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b05017openalex-snapshot

Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study

inferred← citeshttps://doi.org/10.1021/acscatal.9b04952openalex-snapshot

Automated in Silico Design of Homogeneous Catalysts

inferred← citeshttps://doi.org/10.1021/acsomega.4c11128openalex-snapshot

From Apo to Ligand-Bound: Unraveling PPARγ-LBD Conformational Shifts via Advanced Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acsomega.9b01769openalex-snapshot

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

inferred← citeshttps://doi.org/10.1021/ct500799gopenalex-snapshot

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

inferred← citeshttps://doi.org/10.1021/ct500803ropenalex-snapshot

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

inferred← citeshttps://doi.org/10.1021/jz5021313openalex-snapshot

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

inferred← citeshttps://doi.org/10.1038/s41467-021-24904-0openalex-snapshot

Teaching a neural network to attach and detach electrons from molecules

inferred← citeshttps://doi.org/10.1038/s41467-022-28041-0openalex-snapshot

Accurate determination of solvation free energies of neutral organic compounds from first principles

inferred← citeshttps://doi.org/10.1038/s41524-021-00628-zopenalex-snapshot

Exploiting the quantum mechanically derived force field for functional materials simulations

inferred← citeshttps://doi.org/10.1039/9781839166617-00231openalex-snapshot

Theoretical Understanding and Insights on Flexible Metal–Organic Frameworks

inferred← citeshttps://doi.org/10.1039/c4cp05525jopenalex-snapshot

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

inferred← citeshttps://doi.org/10.1039/c5cp02580jopenalex-snapshot

Reactive force fields made simple

inferred← citeshttps://doi.org/10.1039/c5cp04328jopenalex-snapshot

Developing accurate molecular mechanics force fields for conjugated molecular systems

inferred← citeshttps://doi.org/10.1039/c5ra03773eopenalex-snapshot

Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks

inferred← citeshttps://doi.org/10.1039/c6cp04094bopenalex-snapshot

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

inferred← citeshttps://doi.org/10.1039/c7cp02315dopenalex-snapshot

Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study

inferred← citeshttps://doi.org/10.1039/c7cp05657eopenalex-snapshot

Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals

inferred← citeshttps://doi.org/10.1039/c7cp06181aopenalex-snapshot

Harnessing complexity in molecular self-assembly using computer simulations

inferred← citeshttps://doi.org/10.1039/c8cp00487kopenalex-snapshot

Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

inferred← citeshttps://doi.org/10.1039/c9cc08574bopenalex-snapshot

Modelling flexible protein–ligand binding in p38α MAP kinase using the QUBE force field

inferred← citeshttps://doi.org/10.1039/c9cp00907hopenalex-snapshot

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

inferred← citeshttps://doi.org/10.1039/c9md00017hopenalex-snapshot

Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields

inferred← citeshttps://doi.org/10.1039/d0cp00502aopenalex-snapshot

Extension and evaluation of the D4 London-dispersion model for periodic systems

inferred← citeshttps://doi.org/10.1039/d0cp05767copenalex-snapshot

Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics

inferred← citeshttps://doi.org/10.1039/d0fd00028kopenalex-snapshot

A machine learning based intramolecular potential for a flexible organic molecule

inferred← citeshttps://doi.org/10.1039/d1cp02001copenalex-snapshot

Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds

inferred← citeshttps://doi.org/10.1039/d1cp03542hopenalex-snapshot

Using atomic charges to model molecular polarization

inferred← citeshttps://doi.org/10.1039/d1cp04942aopenalex-snapshot

Computer-aided design of molecular machines: techniques, paradigms and difficulties

inferred← citeshttps://doi.org/10.1039/d4ra01859aopenalex-snapshot

An automated protocol to construct flexibility parameters for classical forcefields: applications to metal–organic frameworks

inferred← citeshttps://doi.org/10.1039/d4ra01861copenalex-snapshot

A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters

inferred← citeshttps://doi.org/10.1039/d4ra07900kopenalex-snapshot

How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?

inferred← citeshttps://doi.org/10.1039/d4ra08960jopenalex-snapshot

Dihedral–torsion model potentials that include angle-damping factors

inferred← citeshttps://doi.org/10.1039/d4sc08572hopenalex-snapshot

AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs

inferred← citeshttps://doi.org/10.1039/d6cp02127aopenalex-snapshot

Methodological aspects of conformational search and entropy calculation in gas-phase vitamers

inferred← citeshttps://doi.org/10.1039/d6nj02273aopenalex-snapshot

Charge-controlled binding, alloy synergy, and the copper anomaly in Au–Ag–Cu dimers to clusters: DFT-derived design rules for targeted drug delivery

inferred← citeshttps://doi.org/10.1063/1.4959605openalex-snapshot

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

inferred← citeshttps://doi.org/10.1063/1.4979712openalex-snapshot

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields

inferred← citeshttps://doi.org/10.1063/1.4991798openalex-snapshot

A general intermolecular force field based on tight-binding quantum chemical calculations

inferred← citeshttps://doi.org/10.1063/1.5009502openalex-snapshot

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

inferred← citeshttps://doi.org/10.1063/1.5009551openalex-snapshot

Perspective: Ab initio force field methods derived from quantum mechanics

inferred← citeshttps://doi.org/10.1063/1.5009820openalex-snapshot

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program

inferred← citeshttps://doi.org/10.1063/1.5062763openalex-snapshot

Atomistic simulation of oxygen molecule adsorption on vicinal silicon surface

inferred← citeshttps://doi.org/10.1063/1.5092589openalex-snapshot

A new class of reaction path based potential energy surfaces enabling accurate black box chemical rate constant calculations

inferred← citeshttps://doi.org/10.1063/5.0007473openalex-snapshot

Linearization of moment tensor potentials for multicomponent systems with a preliminary assessment for short-range interaction energy in water dimer and trimer

inferred← citeshttps://doi.org/10.1063/5.0014280openalex-snapshot

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

inferred← citeshttps://doi.org/10.1063/5.0037157openalex-snapshot

New atoms-in-molecules dispersion models for use in ab initio derived force fields

inferred← citeshttps://doi.org/10.1063/5.0042989openalex-snapshot

CLIFF: A component-based, machine-learned, intermolecular force field

inferred← citeshttps://doi.org/10.1063/5.0132892openalex-snapshot

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

inferred← citeshttps://doi.org/10.1063/5.0206974openalex-snapshot

SCINE—Software for chemical interaction networks

inferred← citeshttps://doi.org/10.1063/5.0216715openalex-snapshot

dxtb —An efficient and fully differentiable framework for extended tight-binding

inferred← citeshttps://doi.org/10.1063/5.0332191openalex-snapshot

Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics

inferred← citeshttps://doi.org/10.1080/00268976.2020.1772515openalex-snapshot

Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects

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Comparison between molecular dynamics potentials for simulation of graphene-based nanomaterials for biomedical applications

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Quantum mechanical force fields for condensed phase molecular simulations

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On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

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Report on the sixth blind test of organic crystal structure prediction methods

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ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files

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Docking and Ligand Binding Affinity: Uses and Pitfalls

inferred← citeshttps://doi.org/10.17638/03079963openalex-snapshot

Towards Understanding Underlying Principles for Efficient Energy Transport in Biological Complexes

inferred← citeshttps://doi.org/10.2174/0929867323666160530144742openalex-snapshot

Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design

inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot

Recent Developments in Noncovalent Interaction Methods

inferred← citeshttps://doi.org/10.26434/chemrxiv.7565222.v2openalex-snapshot

Development and Validation of the QUBE Protein Force Field

inferred← citeshttps://doi.org/10.3126/jnphyssoc.v9i1.57599openalex-snapshot

A Comparative Analysis of Force Fields of Drug-Like Molecules: Omeprazole, Favipiravir and Amoxicillin by using Bonded and Non-Bonded Potential Distributions

inferred← citeshttps://doi.org/10.3390/catal11040493openalex-snapshot

A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase

inferred← citeshttps://doi.org/10.3390/liquids5010008openalex-snapshot

Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications

inferred← citeshttps://doi.org/10.3390/molecules25133084openalex-snapshot

Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

inferred← citeshttps://doi.org/10.3390/nano16171060openalex-snapshot

High-Capacity Reversible Hydrogen Storage on Calcium-Decorated Silicene: A DFT Study

inferred← citeshttps://doi.org/10.3762/bjoc.14.125openalex-snapshot

Steric “attraction”: not by dispersion alone

inferred← citeshttps://doi.org/10.4155/fmc-2019-0196openalex-snapshot

The Future of Force Fields in Computer-Aided Drug Design

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Modeling Soft Supramolecular Nanostructures by Molecular Simulations

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