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6 results in Authors: Christopher I. Bayly

Biological and Medicinal Chemistry

Working Paper

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Michael Wall, Gaetano Calabró, Christopher I. Bayly, David Mobley, Gregory Warren

Version 2 posted 13 February 2019

859

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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

1,279

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Theoretical and Computational Chemistry

Working Paper

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley

Version 2 posted 13 August 2020

1,403

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Theoretical and Computational Chemistry

Working Paper

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

Victoria T. Lim, Christopher I. Bayly, Laszlo Fusti-Molnar, David Mobley

Version 1 posted 23 November 2018

952

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,829

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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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6 results in Christopher I. Bayly in Authors: Christopher I. Bayly

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Toward Learned Chemical Perception of Force Field Typing Rules

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

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

6 results in Authors: Christopher I. Bayly