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

Yalun Yu, Andreas Kramer, Andrew Simmonett, Rick Venable, Alex MacKerell, Jeffery Klauda, Richard W. Pastor, Bernard Brooks

Version 1 posted 30 December 2020

563

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Physical Chemistry

Working Paper

Charting Hydrogen Bond Anisotropy

Diogo Santos-Martins, Stefano Forli

Version 1 posted 15 July 2019

1,654

Downloads

Theoretical and Computational Chemistry

Working Paper

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Forcefield

Robert Shaw, Tristan Johnston-Wood, Benjamin Ambrose, Timothy Craggs, Grant Hill

Version 1 posted 03 July 2020

374

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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

Version 2 posted 02 October 2018

1,571

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Physical Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

416

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,445

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Theoretical and Computational Chemistry

Working Paper

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Berk Hess, David van der Spoel, Mark J. Abraham, Erik Lindahl

Version 1 posted 31 December 2019

2,430

Downloads

6

Citations

Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,032

Downloads

Theoretical and Computational Chemistry

Working Paper

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version 1 posted 21 June 2019

2,012

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,315

Downloads

Refine Search

69 results in force Field in Keywords: force Field

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

Charting Hydrogen Bond Anisotropy

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Forcefield

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Toward Learned Chemical Perception of Force Field Typing Rules

69 results in Keywords: force Field