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Theoretical and Computational Chemistry

Working Paper

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Justin Villard, Murat Kılıç, Ursula Rothlisberger

Version 1 posted 28 October 2022

153

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Theoretical and Computational Chemistry

Working Paper

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Michael Schauperl, Paul Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I. Bayly, David Mobley, Michael Gilson

Version 1 posted 31 October 2019

1,379

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

888

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Theoretical and Computational Chemistry

Working Paper

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

David Slochower, Niel Henriksen, Lee-Ping Wang, John Chodera, David Mobley, Michael Gilson

Version 2 posted 06 September 2019

1,625

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Physical Chemistry

Working Paper

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

Eleftherios Lambros, Paesani Lab

Version 1 posted 18 June 2020

460

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Materials Science

Working Paper

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Julian Keupp, Rochus Schmid

Version 1 posted 17 June 2019

1,101

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Johannes P. Dürholt, Guillaume Fraux, François-Xavier Coudert, Rochus Schmid

Version 1 posted 12 November 2018

1,127

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Physical Chemistry

Working Paper

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields

Siva Dasetty, John K. Barrows, Sapna Sarupria

Version 2 posted 30 January 2019

1,236

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Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,086

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Physical Chemistry

Working Paper

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

Version 3 posted 05 March 2019

1,244

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Refine Search

29 results in force fields in Keywords: force fields

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

29 results in Keywords: force fields