J
Jay L. Banks
Researcher at Columbia University
Publications - 4
Citations - 12139
Jay L. Banks is an academic researcher from Columbia University. The author has contributed to research in topics: Drude particle & Ab initio. The author has an hindex of 4, co-authored 4 publications receiving 10111 citations. Previous affiliations of Jay L. Banks include D. E. Shaw Research.
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Journal ArticleDOI
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.
Richard A. Friesner,Jay L. Banks,Robert B. Murphy,Thomas A. Halgren,Jasna Klicic,Daniel T. Mainz,Matthew P. Repasky,Eric H. Knoll,Mee Shelley,Jason K. Perry,David E. Shaw,Perry Francis,Peter S Shenkin +12 more
TL;DR: Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand to find the best docked pose using a model energy function that combines empirical and force-field-based terms.
Journal ArticleDOI
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
Thomas A. Halgren,Robert B. Murphy,Richard A. Friesner,Hege S. Beard,Leah L. Frye,W. Thomas Pollard,Jay L. Banks +6 more
TL;DR: Comparisons to results for the thymidine kinase and estrogen receptors published by Rognan and co-workers show that Glide 2.5 performs better than GOLD 1.1, FlexX 1.8, or DOCK 4.01.
Journal ArticleDOI
Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
Harry A. Stern,George A. Kaminski,Jay L. Banks,Ruhong Zhou,B. J. Berne, ,† and,Richard A. Friesner +5 more
TL;DR: In this article, the authors performed studies of fluctuating charge, fluctuating dipole, and combined models for substituted benzenes and concluded that dipoles are necessary to avoid errors in important cases.
Journal ArticleDOI
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
Jay L. Banks,George A. Kaminski,Ruhong Zhou,Daniel T. Mainz,Bruce J. Berne,Richard A. Friesner +5 more
TL;DR: In this paper, a polarizable force field for peptides was developed using all-atom OPLS (OPLS-AA) nonelectrostatic terms and electrostatics based on a fluctuating charge model and fit to ab initio calculations of polarization responses.