Search Results - "Knoll, Eric H"

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results by Dixon, Steven L, Smondyrev, Alexander M, Knoll, Eric H, Rao, Shashidhar N, Shaw, David E, Friesner, Richard A

“…We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and…”
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Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy by Friesner, Richard A, Banks, Jay L, Murphy, Robert B, Halgren, Thomas A, Klicic, Jasna J, Mainz, Daniel T, Repasky, Matthew P, Knoll, Eric H, Shelley, Mee, Perry, Jason K, Shaw, David E, Francis, Perry, Shenkin, Peter S

“…Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the…”
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A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme by Friesner, Richard A, Knoll, Eric H, Cao, Yixiang

“…This paper describes an empirical localized orbital correction model which improves the accuracy of density functional theory (DFT) methods for the prediction…”
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Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory by Knoll, Eric H, Friesner, Richard A

“…This paper describes the extension of a previously reported empirical localized orbital correction model to the correction of ionization potential energies…”
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