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ORCIDChristopher I. Bayly
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2010 – 2019
- 2019
[j12]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): 1957-1964 (2019)- 2014
- [j11]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): 5-12 (2014) - [j10]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): 289-298 (2014) - 2010
- [j9]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): 811-824 (2010)
2000 – 2009
- 2007
- [j8]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): 122-133 (2007) - [j7]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): 488-508 (2007) - [j6]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): 1504-1519 (2007) - 2006
- [j5]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): 1536-1548 (2006) - 2002
- [j4]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): 1623-1641 (2002) - 2000
- [j3]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): 132-146 (2000)
1990 – 1999
- 1999
- [j2]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): 1495-1516 (1999) - 1995
- [j1]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): 1357-1376 (1995)
Coauthor Index
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