Publications by authors named "Christopher Bayly"

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Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters.
Swapnil Wagle, Christopher I Bayly, David L Mobley

J Chem Theory Comput· August 2025

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Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.
Swapnil Wagle, Pascal T Merz, Yunhui Ge, Christopher I Bayly, David L Mobley

J Chem Theory Comput· December 2024

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Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields.
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Christopher I Bayly

J Phys Chem B· August 2024

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A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics.
Liangyue Wang, Michael Schauperl, David L Mobley, Christopher Bayly, Michael K Gilson

J Chem Theory Comput· February 2024

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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Simon Boothroyd, Pavan Kumar Behara, Owen C Madin, David F Hahn, Hyesu Jang, Christopher I Bayly

J Chem Theory Comput· June 2023

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Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].
David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, John D Chodera, Antonia S J S Mey

Living J Comput Mol Sci· August 2022

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Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, Hyesu Jang, David F Hahn, Christopher I Bayly

J Chem Theory Comput· October 2021

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Benchmark assessment of molecular geometries and energies from small molecule force fields.
Victoria T Lim, David F Hahn, Gary Tresadern, Christopher I Bayly, David L Mobley

F1000Res· March 2021

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Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2).
Michael Schauperl, Paul S Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I Bayly

Commun Chem· April 2020

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Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.
Victoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, David L Mobley

J Chem Inf Model· May 2019

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Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations.
Michael E Wall, Gaetano Calabró, Christopher I Bayly, David L Mobley, Gregory L Warren

J Am Chem Soc· March 2019

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Toward Learned Chemical Perception of Force Field Typing Rules.
Camila Zanette, Caitlin C Bannan, Christopher I Bayly, Josh Fass, Michael K Gilson

J Chem Theory Comput· January 2019

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Escaping Atom Types in Force Fields Using Direct Chemical Perception.
David L Mobley, Caitlin C Bannan, Andrea Rizzi, Christopher I Bayly, John D Chodera

J Chem Theory Comput· November 2018

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Toward Automated Benchmarking of Atomistic Force Fields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive.
Kyle A Beauchamp, Julie M Behr, Ariën S Rustenburg, Christopher I Bayly, Kenneth Kroenlein

J Phys Chem B· October 2015

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Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations.
David L Mobley, Christopher I Bayly, Matthew D Cooper, Michael R Shirts, Ken A Dill

J Chem Theory Comput· March 2015

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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
Benjamin A Ellingson, Matthew T Geballe, Stanislaw Wlodek, Christopher I Bayly, A Geoffrey Skillman

J Comput Aided Mol Des· March 2014

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Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs.
Georgia McGaughey, Christopher I Bayly, Christopher D Cox, John D Schreier, Michael J Breslin

J Comput Aided Mol Des· January 2014

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Discovery of novel P2Y14 agonist and antagonist using conventional and nonconventional methods.
Martine Hamel, Martin Henault, Huda Hyjazie, Nicolas Morin, Christopher Bayly

J Biomol Screen· October 2011

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Identification of a new biaryl scaffold generating potent renin inhibitors.
Patrick Lacombe, Renée Aspiotis, Christopher Bayly, Austin Chen, Daniel Dubé

Bioorg Med Chem Lett· October 2010

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Design and optimization of a substituted amino propanamide series of renin inhibitors for the treatment of hypertension.
Austin Chen, Christopher Bayly, Olivier Bezençon, Sylvia Richard-Bildstein, Daniel Dubé

Bioorg Med Chem Lett· April 2010

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Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.
Jean-François Truchon, Anthony Nicholl's, J Andrew Grant, Radu I Iftimie, Benoît Roux, Christopher I Bayly

J Comput Chem· March 2010

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Design and synthesis of dipeptidyl nitriles as potent, selective, and reversible inhibitors of cathepsin C.
Daniel Guay, Christian Beaulieu, Jean-Francois Truchon, T Jagadeeswar Reddy, Robert Zamboni, Christopher I Bayly

Bioorg Med Chem Lett· September 2009

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Integrated Continuum Dielectric Approaches to treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation.
Jean-François Truchon, Anthony Nicholls, Benoît Roux, Radu I Iftimie, Christopher I Bayly

J Chem Theory Comput· July 2009

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Predictions of hydration free energies from all-atom molecular dynamics simulations.
David L Mobley, Christopher I Bayly, Matthew D Cooper, Ken A Dill

J Phys Chem B· April 2009

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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.
David L Mobley, Christopher I Bayly, Matthew D Cooper, Michael R Shirts, Ken A Dill

J Chem Theory Comput· February 2009

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