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Theoretical and Computational Chemistry

Working Paper

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

Yunhui Ge, Gaetano Calabro, Christophe Bayly, David Mobley

Version 1 posted 08 September 2021

772

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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

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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 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,360

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1

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

1,279

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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

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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1

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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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1

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Theoretical and Computational Chemistry

Working Paper

A fast, convenient, polarizable electrostatic model for molecular dynamics

Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, Michael K. Gilson

Version 4 posted 10 January 2024

626

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

Pavan Kumar Behara, Hyesu Jang, Joshua Horton, Trevor Gokey, David Dotson, Simon Boothroyd, Christopher Bayly, Daniel Cole, Lee-Ping Wang, David Mobley

Version 2 posted 26 February 2024

315

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Refine Search

10 results in Christopher Bayly in Authors: Christopher Bayly

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

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

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

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Toward Learned Chemical Perception of Force Field Typing Rules

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

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

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

A fast, convenient, polarizable electrostatic model for molecular dynamics

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

10 results in Authors: Christopher Bayly