Christopher I. Bayly - researchr alias

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Viewing Publication 1 - 12 from 12

2019

Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic AcidVictoria T. Lim, Christopher I. Bayly, Laszlo Fusti-Molnar, David L. Mobley. jcisd, 59(5):1957-1964, 2019. [doi]

2014

2010

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactionsJean-FranÃ§ois Truchon, Anthony Nicholls, J. Andrew Grant, Radu I. Iftimie, BenoÃ®t Roux, Christopher I. Bayly. jcc, 31(4):811-824, 2010. [doi]

2007

2006

GLARE: A New Approach for Filtering Large Reagent Lists in Combinatorial Library Design Using Product PropertiesJean-François Truchon, Christopher I. Bayly. jcisd, 46(4):1536-1548, 2006. [doi]

2002

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationAraz Jakalian, David B. Jack, Christopher I. Bayly. jcc, 23(16):1623-1641, 2002. [doi]

2000

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. MethodAraz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly. jcc, 21(2):132-146, 2000. [doi]

1999

Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training setBruce L. Bush, Christopher I. Bayly, Thomas A. Halgren. jcc, 20(14):1495-1516, 1999. [doi]

1995

Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and ProteinsPiotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman. jcc, 16(11):1357-1376, 1995.

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