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Prediction of octanol-water partition coefficients for the SAMPL6-$$\log P$$ molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields

Journal of computer-aided molecular design, 2020-05, Vol.34 (5), p.543-560

2020

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Unraveling Thermal Transport Correlated with Atomistic Structures in Amorphous Gallium Oxide via Machine Learning Combined with Experiments

Advanced materials (Weinheim), 2023-06, Vol.35 (24), p.e2210873-n/a

2023

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Development and testing of a general amber force field

Journal of computational chemistry, 2004-07, Vol.25 (9), p.1157-1174

2004

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Global optimization of parameters in the reactive force field ReaxFF for SiOH

Journal of computational chemistry, 2013-09, Vol.34 (25), p.2178-2189

2013

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cemff: A force field database for cementitious materials including validations, applications and opportunities

Cement and concrete research, 2017-12, Vol.102, p.68-89

2017

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Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

Journal of computer-aided molecular design, 2019-02, Vol.33 (2), p.133-203

2019

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CL&P: A generic and systematic force field for ionic liquids modeling

Theoretical chemistry accounts, 2012, Vol.131 (3), Article 1129

2012

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Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

Fluid phase equilibria, 2018-06, Vol.466, p.19-30

2018

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The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

Proteins, structure, function, and bioinformatics, 2011-10, Vol.79 (10), p.2794-2812

2011

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QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Journal of computational chemistry, 2015-05, Vol.36 (13), p.1015-1027

2015

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A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6

Journal of computational chemistry, 2004-10, Vol.25 (13), p.1656-1676

2004

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A Practical Guide to All-Atom and Coarse-Grained Molecular Dynamics Simulations Using Amber and Gromacs: A Case Study of Disulfide-Bond Impact on the Intrinsically Disordered Amyloid Beta

International journal of molecular sciences, 2024-06, Vol.25 (12), p.6698

2024

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MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

Physica Status Solidi. B: Basic Solid State Physics, 2013-06, Vol.250 (6), p.1128-1141

2013

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Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

Journal of computational chemistry, 2016-12, Vol.37 (32), p.2749-2758

2016

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Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions

Proceedings of the Combustion Institute, 2021, Vol.38 (4), p.6605-6613

2021

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Computer simulations of protein-membrane systems

Progress in molecular biology and translational science, 2020, Vol.170, p.273-403

2020

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Martini Force Field for Protonated Polyethyleneimine

Journal of computational chemistry, 2020-02, Vol.41 (4), p.349-361

2020

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Collective many-body van der Waals interactions in molecular systems

Proceedings of the National Academy of Sciences - PNAS, 2012-09, Vol.109 (37), p.14791-14795

2012

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Including many-body effects in models for ionic liquids

Theoretical chemistry accounts, 2012-03, Vol.131 (3), Article 1143

2012

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Fast Solvers for Charge Distribution Models on Shared Memory Platforms

SIAM journal on scientific computing, 2020-01, Vol.42 (1), p.C1-C22

2020

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Automation of AMOEBA polarizable force field parameterization for small molecules

Theoretical chemistry accounts, 2012-02, Vol.131 (3), p.1138-1138, Article 1138

2012

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Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

Journal of computational chemistry, 2013-06, Vol.34 (17), p.1508-1526

2013

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Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

Journal of computer-aided molecular design, 2019-02, Vol.33 (2), p.205-264

Hagler, A. T.

2019

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

Journal of computational chemistry, 2002-12, Vol.23 (16), p.1623-1641

2002

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Molecular dynamic simulations of cementitious systems using a newly developed force field suite ERICA FF

Cement and concrete research, 2022-04, Vol.154, p.106712, Article 106712

2022

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