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Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Development of a Neural Network Potential for Modeling Molten LiCl/KCl Salts: Bridging Efficiency and Accuracy
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Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c00341openalex-snapshot
Screening and Design of Aqueous Zinc Battery Electrolytes Based on the Multimodal Optimization of Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b03155openalex-snapshot
Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems
inferred← citeshttps://doi.org/10.1021/acs.langmuir.1c01994openalex-snapshot
Theoretical and Experimental Elucidation of the Adsorption Process of a Bioinspired Peptide on Mineral Surfaces
inferred← citeshttps://doi.org/10.1021/acs.oprd.6c00166openalex-snapshot
Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents: Prediction of Density and Refractive Index Using Machine Learning Algorithms with Global Sensitivity Analysis
inferred← citeshttps://doi.org/10.1021/acsaem.5c03851openalex-snapshot
Interpretable Machine Learning for Screening Liquid Cooling Materials via Enthalpy of Vaporization
inferred← citeshttps://doi.org/10.1021/acsami.3c03012openalex-snapshot
Correlation of Emulsion Chemistry, Film Morphology, and Device Performance in Polyfluorene LEDs Deposited by RIR-MAPLE
inferred← citeshttps://doi.org/10.1021/acsapm.0c00191openalex-snapshot
Ranking Plasticizers for Polymers with Atomistic Simulations: PVT, Mechanical Properties, and the Role of Hydrogen Bonding in Thermoplastic Starch
inferred← citeshttps://doi.org/10.1021/acsestwater.2c00473openalex-snapshot
Role of Nanoscale Morphology on the Efficiency of Solvent-Based Desalination Method
inferred← citeshttps://doi.org/10.1021/acsomega.4c01898openalex-snapshot
Accurate Density Prediction of Sesquiterpenoid HEDFs and the Multiproperty Computing Server SesquiterPre
inferred← citeshttps://doi.org/10.1021/ct200731vopenalex-snapshot
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant
inferred← citeshttps://doi.org/10.1021/ct400610xopenalex-snapshot
Optimizing Protein–Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field
inferred← citeshttps://doi.org/10.1021/ct400803fopenalex-snapshot
Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/ct4010307openalex-snapshot
Lipid14: The Amber Lipid Force Field
inferred← citeshttps://doi.org/10.1021/ct501023nopenalex-snapshot
QM/QM Approach to Model Energy Disorder in Amorphous Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/jacs.9b08776openalex-snapshot
Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization
inferred← citeshttps://doi.org/10.1021/jp3019759openalex-snapshot
Development of Polarizable Models for Molecular Mechanical Calculations. 4. van der Waals Parametrization
inferred← citeshttps://doi.org/10.1021/jp4111234openalex-snapshot
Update to the General Amber Force Field for Small Solutes with an Emphasis on Free Energies of Hydration
inferred← citeshttps://doi.org/10.1021/jp412184hopenalex-snapshot
Molecular Dynamics Simulations of Linear and Cyclic Amphiphilic Polymers in Aqueous and Organic Environments
inferred← citeshttps://doi.org/10.1021/jp500365zopenalex-snapshot
A Priori Prediction of Heats of Vaporization and Sublimation by EFP2-MD
inferred← citeshttps://doi.org/10.1038/s41467-022-28494-3openalex-snapshot
A deep-learning system bridging molecule structure and biomedical text with comprehension comparable to human professionals
inferred← citeshttps://doi.org/10.1039/c2sm26007gopenalex-snapshot
GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid
inferred← citeshttps://doi.org/10.1039/c5cp03702fopenalex-snapshot
Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions
inferred← citeshttps://doi.org/10.1039/c5cp05929aopenalex-snapshot
Modulation of ultrafast photoinduced electron transfer in H-bonding environment: PET from aniline to coumarin 153 in the presence of an inert co-solvent cyclohexane
inferred← citeshttps://doi.org/10.1039/c7cp07496dopenalex-snapshot
Validating an optimized GAFF force field for liquid crystals: T NI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase
inferred← citeshttps://doi.org/10.1039/c8gc03209bopenalex-snapshot
Systematic parameterization of lignin for the CHARMM force field
inferred← citeshttps://doi.org/10.1039/c9cp01848dopenalex-snapshot
Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes
inferred← citeshttps://doi.org/10.1039/c9me00173eopenalex-snapshot
Development of transferable coarse-grained models of amino acids
inferred← citeshttps://doi.org/10.1039/c9ra07325fopenalex-snapshot
Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins
inferred← citeshttps://doi.org/10.1039/d0ra90087gopenalex-snapshot
Correction: Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins
inferred← citeshttps://doi.org/10.1039/d1cp01169copenalex-snapshot
The development of an Amber-compatible organosilane force field for drug-like small molecules
inferred← citeshttps://doi.org/10.1039/d1sm01128fopenalex-snapshot
Atomistic simulation of volumetric properties of epoxy networks: effect of monomer length
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/d3cp00096fopenalex-snapshot
Aggregation patterns of curcumin and piperine mixtures in different polar media
inferred← citeshttps://doi.org/10.1039/d4ta08905gopenalex-snapshot
Can the high throughput yield of solar thermal interfacial evaporation systems be beyond theoretical efficiency?
inferred← citeshttps://doi.org/10.1039/d5cp01631bopenalex-snapshot
Improved modeling of battery electrolytes: betting on model fitting or quantum effects?
inferred← citeshttps://doi.org/10.1039/d5ee01542aopenalex-snapshot
The route for applied interfacial solar vapor generation: fundamental principles, device design, and practical application
inferred← citeshttps://doi.org/10.1039/d6sc02874hopenalex-snapshot
Training a force field for proteins and small molecules from scratch
inferred← citeshttps://doi.org/10.1063/1.4921982openalex-snapshot
Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields
inferred← citeshttps://doi.org/10.1063/1.4997008openalex-snapshot
Molecular dynamics investigation of water-exchange reactions on lanthanide ions in water/1-ethyl-3-methylimidazolium trifluoromethylsufate ([EMIm][OTf])
inferred← citeshttps://doi.org/10.1063/1.4998149openalex-snapshot
Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials
inferred← citeshttps://doi.org/10.1063/1.5009431openalex-snapshot
Reliability assessment for large-scale molecular dynamics approximations
inferred← citeshttps://doi.org/10.1063/1.5052248openalex-snapshot
Gas diffusion behavior in green camellia insulating oils
inferred← citeshttps://doi.org/10.1063/5.0010467openalex-snapshot
Assessing the impact of disjoining pressure on thin-film evaporation with atomistic simulation and kinetic theory
inferred← citeshttps://doi.org/10.1063/5.0229161openalex-snapshot
Learning glass transition temperatures via dimensionality reduction with data from computer simulations: Polymers as the pilot case
inferred← citeshttps://doi.org/10.1063/5.0239734openalex-snapshot
Excess density as a descriptor for electrolyte solvent design
inferred← citeshttps://doi.org/10.1063/5.0291845openalex-snapshot
Vapor–liquid equilibrium of water with the machine-learned ML-BOP model
inferred← citeshttps://doi.org/10.1074/jbc.ra119.010047openalex-snapshot
On the mechanism of GIRK2 channel gating by phosphatidylinositol bisphosphate, sodium, and the Gβγ dimer
inferred← citeshttps://doi.org/10.1080/08927022.2018.1554902openalex-snapshot
GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field
inferred← citeshttps://doi.org/10.1080/08927022.2023.2178234openalex-snapshot
GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates
inferred← citeshttps://doi.org/10.1080/19475411.2020.1838966openalex-snapshot
Reinforcing cement with pristine and functionalized carbon nanotubes: experimental and simulation studies
inferred← citeshttps://doi.org/10.1085/jgp.201812215openalex-snapshot
Efficiency measures the conversion of agonist binding energy into receptor conformational change
inferred← citeshttps://doi.org/10.1134/s1029959918060097openalex-snapshot
Selective Filtration of Fluids in Materials with Slit-Shaped Nanopores
inferred← citeshttps://doi.org/10.1140/epjb/e2015-60594-2openalex-snapshot
Surface tension of liquid mercury: a comparison of density-dependent and density-independent force fields
inferred← citeshttps://doi.org/10.1140/epjst/e2019-800174-4openalex-snapshot
Molecular simulations of enzymes under non-natural conditions
inferred← citeshttps://doi.org/10.1142/s2737416523500722openalex-snapshot
Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules
inferred← citeshttps://doi.org/10.15541/jim20190377openalex-snapshot
Adsorption of Phenolic Organic Pollutants on Graphene Oxide: Molecular Dynamics Study
inferred← citeshttps://doi.org/10.18130/v3nz30openalex-snapshot
Efficient Multistate Reweighting and Configurational Mapping Algorithms for Very Large Scale Thermodynamic Property Prediction from Molecular Simulations
inferred← citeshttps://doi.org/10.2139/ssrn.5007678openalex-snapshot
Amorphouness Matters: Its Role on Nonpolar Gas Diffusion at the Nanoscale
inferred← citeshttps://doi.org/10.2139/ssrn.5142096openalex-snapshot
Integrating the Expression and Discrimination Via Bilateral Compensation for Molecular Property Prediction
inferred← citeshttps://doi.org/10.2139/ssrn.7203640openalex-snapshot
The molecular mechanism underlying hydrogen permeation through hydrogen pipeline materials
inferred← citeshttps://doi.org/10.3390/cryst12050685openalex-snapshot
Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals
inferred← citeshttps://doi.org/10.3390/liquids1010004openalex-snapshot
Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids
inferred← citeshttps://doi.org/10.3390/molecules27217276openalex-snapshot
Atomic-Resolution Experimental Structural Biology and Molecular Dynamics Simulations of Hyaluronan and Its Complexes
inferred← citeshttps://doi.org/10.3390/ph18101516openalex-snapshot
Investigating the Therapeutic Mechanisms of Shen-Ling-Bai-Zhu-San in Type 2 Diabetes and Ulcerative Colitis Comorbidity: A Network Pharmacology and Molecular Simulation Approach
inferred← citeshttps://doi.org/10.3390/polym17223011openalex-snapshot
In Silico Polymerisation and Characterisation of Auxetic Liquid Crystalline Elastomers Using Atomistic Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/polym18131624openalex-snapshot
Investigation of the Influence of Thermodynamic and Kinetic Flexibility of Polymer Chains in Thermoplastic Polyimides on Their Thermal and Mechanical Properties: Experiment and All-Atom Computer Simulations
inferred← citeshttps://doi.org/10.33915/etd.11505openalex-snapshot
Heterogeneous oxidation of multi-component aqueous organic aerosols: The effect of transport phenomena and reaction compartment on reaction kinetics.
inferred← citeshttps://doi.org/10.4028/www.scientific.net/kem.846.58openalex-snapshot
Assessment of Silicone Rubber Properties Using Dynamic Modelling Simulation
inferred← citeshttps://doi.org/10.5488/cmp.26.23603openalex-snapshot
Development of a new force field for the family of primary aliphatic amines using the three steps systematic parameterization procedure
inferred← citeshttps://doi.org/10.70675/0382b694ze11fz47cazaa47z89580b5750ebopenalex-snapshot
Spectroscopie théorique : description des effets de la température sur les paramètres de résonance magnétique nucléaire
inferred← citeshttps://doi.org/10.70675/5509d178zba39z485fza6c9z804efbddd37fopenalex-snapshot
Molecular modeling of organic phases after plutonium extraction
inferred← citeshttps://doi.org/10.70675/90339e73z2668z42c2z924fz5643c7e00f86openalex-snapshot
Numerical study of the physical factors responsible for the ability to vitrify / crystallize of model materials of pharmaceutical interest
inferred← citeshttps://doi.org/10.70675/b9711f8cz8895z4457zb6b7zb17acb345619openalex-snapshot
In silico investigation of xenobiotic interactions with lipid bilayers and ABC membrane transporters, the case of ABCC4/MRP4
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