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Theoretical and Computational Chemistry

Working Paper

An Evaluation of Force Field Accuracy for the Mini-Protein Chignolin using Markov State Models

Tim Marshall, Robert Raddi, Vincent Voelz

Version 1 posted 04 March 2024

270

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Theoretical and Computational Chemistry

Working Paper

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

Carter J. Wilson, Vytautas Gapsys, Bert L. de Groot

Version 1 posted 18 October 2024

186

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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

1,605

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Theoretical and Computational Chemistry

Working Paper

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley

Version 1 posted 24 August 2020

685

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,560

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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

2,267

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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

1,293

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

968

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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

504

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

Alex Zhou, Michael Schauperl, Paul Nerenberg

Version 2 posted 29 November 2019

876

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38 results in Force fields in Keywords: Force fields

An Evaluation of Force Field Accuracy for the Mini-Protein Chignolin using Markov State Models

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

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

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Development and Validation of the QUBE Protein Force Field

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

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

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

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

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

38 results in Keywords: Force fields