Search

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version 1 posted 18 October 2023

299

Downloads

Theoretical and Computational Chemistry

Working Paper

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents

Franz Waibl, Fabio Casagrande, Fabian Dey, Sereina Riniker

Version 1 posted 01 July 2024

388

Downloads

Theoretical and Computational Chemistry

Working Paper

Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?

A. Najla Hosseini, David van der Spoel

Version 1 posted 02 January 2024

180

Downloads

Theoretical and Computational Chemistry

Working Paper

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael Schnieders

Version 1 posted 03 November 2023

170

Downloads

Theoretical and Computational Chemistry

Working Paper

Current state of open source force fields in protein-ligand binding affinity predictions

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary J. Tresadern

Version 1 posted 29 August 2023

1,853

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

Mark A. Hix, Alice R. Walker

Version 2 posted 14 July 2023

595

Downloads

Theoretical and Computational Chemistry

Working Paper

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas

Version 1 posted 18 April 2023

146

Downloads

Theoretical and Computational Chemistry

Working Paper

Fine-Tuning Property Domain Weighting Factors and the Objective Function in Force Field Parameter Optimization

Robin Strickstrock, Alexander Hagg, Marco Hülsmann, Karl Kirschner, Dirk Reith

Version 2 posted 11 March 2024

166

Downloads

Theoretical and Computational Chemistry

Working Paper

Adjusting the energy profile for CH–O interactions leads to improved stability of RNA stem-loop structures in MD simulations

Lauren Raguette, Sarah Gunasekera, Rebeca Ventura Diaz, Ethan Aminov, Jason Linzer, Diksha Parwana, Qin Wu, Carlos Simmerling, Maria Nagan

Version 1 posted 25 April 2024

186

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday

Version 2 posted 27 May 2024

660

Downloads

Refine Search

69 results in force field in Keywords: force field

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents

Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Current state of open source force fields in protein-ligand binding affinity predictions

AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics Simulations

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

Fine-Tuning Property Domain Weighting Factors and the Objective Function in Force Field Parameter Optimization

Adjusting the energy profile for CH–O interactions leads to improved stability of RNA stem-loop structures in MD simulations

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

69 results in Keywords: force field