Christopher I. Bayly

Publication Activity (10 Years)

Years Active: 1995-2019
Publications (10 Years): 1

Top Topics

Computationally Expensive

Molecular Dynamics

Experimental Design

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Victoria T. Lim, Christopher I. Bayly, Laszlo Fusti-Molnar, David L. Mobley
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid. J. Chem. Inf. Model. 59 (5) (2019)
Georgia B. McGaughey, Christopher I. Bayly, Christopher D. Cox, John D. Schreier, Michael J. Breslin, Michael Bogusky, Steve Pitzenberger, Richard Ball, Paul J. Coleman
Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs. J. Comput. Aided Mol. Des. 28 (1) (2014)
Benjamin A. Ellingson, Matthew T. Geballe, Stanislaw Wlodek, Christopher I. Bayly, A. Geoffrey Skillman, Anthony Nicholls
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. J. Comput. Aided Mol. Des. 28 (3) (2014)
Jean-François Truchon, Anthony Nicholls, J. Andrew Grant, Radu I. Iftimie, Benoît Roux, Christopher I. Bayly
Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. J. Comput. Chem. 31 (4) (2010)
Marwen Naïm, Sathesh Bhat, Kathryn N. Rankin, Sheldon Dennis, Shafinaz F. Chowdhury, Imran Siddiqi, Piotr Drabik, Traian Sulea, Christopher I. Bayly, Araz Jakalian, Enrico O. Purisima
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space. J. Chem. Inf. Model. 47 (1) (2007)
Georgia B. McGaughey, Robert P. Sheridan, Christopher I. Bayly, J. Christopher Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir N. Maiorov, Jean-François Truchon, Wendy D. Cornell
Comparison of Topological, Shape, and Docking Methods in Virtual Screening. J. Chem. Inf. Model. 47 (4) (2007)
Jean-François Truchon, Christopher I. Bayly
Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem. J. Chem. Inf. Model. 47 (2) (2007)
Jean-François Truchon, Christopher I. Bayly
GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product Properties. J. Chem. Inf. Model. 46 (4) (2006)
Araz Jakalian, David B. Jack, Christopher I. Bayly
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J. Comput. Chem. 23 (16) (2002)
Araz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method. J. Comput. Chem. 21 (2) (2000)
Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set. J. Comput. Chem. 20 (14) (1999)
Piotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins. J. Comput. Chem. 16 (11) (1995)