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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

1,253

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Chemistry

Working Paper

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version 1 posted 21 June 2019

1,534

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2

Citations

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

2,136

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4

Citations

Chemistry

Working Paper

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Christos Lamprakis, Ioannis Andreadelis, John Manchester, Camilo Velez-Vega, José S. Duca, Zoe Cournia

Version 1 posted 26 April 2021

529

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Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

346

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1

Citations

Chemistry

Working Paper

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for PE, PG, and Ether Lipids

Yalun Yu, Andreas Kramer, Rick Venable, Bernard Brooks, Jeffery Klauda, Richard W. Pastor

Version 1 posted 30 December 2020

396

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Chemistry

Working Paper

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 2 posted 22 January 2021

712

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1

Citations

Chemistry

Working Paper

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Kathryn Kellett, Samuel A. Kantonen, Brendan M. Duggan, Michael K. Gilson

Version 1 posted 12 January 2018

516

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Chemistry

Working Paper

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

515

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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

2,413

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62 results in force field in Keywords: force field

Toward Learned Chemical Perception of Force Field Typing Rules

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for PE, PG, and Ether Lipids

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

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

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

62 results in Keywords: force field