Christopher I. Bayly

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2019 J jnl
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid.
J. Chem. Inf. Model.
Victoria T. Lim, Christopher I. Bayly, Laszlo Fusti-Molnar, David L. Mobley
2014 J jnl
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.
J. Comput. Aided Mol. Des.
Benjamin A. Ellingson, Matthew T. Geballe, Stanislaw Wlodek, Christopher I. Bayly, A. Geoffrey Skillman, Anthony Nicholls
2014 J jnl
Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs.
J. Comput. Aided Mol. Des.
Georgia B. McGaughey, Christopher I. Bayly, Christopher D. Cox, John D. Schreier, Michael J. Breslin, Michael Bogusky, Steve Pitzenberger, Richard Ball, Paul J. Coleman
2010 J jnl
Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.
J. Comput. Chem.
Jean-François Truchon, Anthony Nicholls, J. Andrew Grant, Radu I. Iftimie, Benoît Roux, Christopher I. Bayly
2007 J jnl
Comparison of Topological, Shape, and Docking Methods in Virtual Screening.
J. Chem. Inf. Model.
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
2007 J jnl
Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem.
J. Chem. Inf. Model.
Jean-François Truchon, Christopher I. Bayly
2007 J jnl
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space.
J. Chem. Inf. Model.
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
2006 J jnl
GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product Properties.
J. Chem. Inf. Model.
Jean-François Truchon, Christopher I. Bayly
2002 J jnl
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
J. Comput. Chem.
Araz Jakalian, David B. Jack, Christopher I. Bayly
2000 J jnl
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method.
J. Comput. Chem.
Araz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly
1999 J jnl
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
J. Comput. Chem.
Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren
1995 J jnl
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins.
J. Comput. Chem.
Piotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman