Eric Knoll, Ph.D.
Affiliations: | 2008 | Columbia University, New York, NY |
Area:
Computational ChemistryGoogle:
"Eric Knoll"Mean distance: 8.91
Parents
Sign in to add mentor| Richard A. Friesner | grad student | 2008 | Columbia | |
| (Localized orbital corrections of density functional theory calculations.) | ||||
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Publications
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| Dixon SL, Smondyrev AM, Knoll EH, et al. (2006) PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. Journal of Computer-Aided Molecular Design. 20: 647-71 |
| Friesner RA, Knoll EH, Cao Y. (2006) A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme. The Journal of Chemical Physics. 125: 124107 |
| Knoll EH, Friesner RA. (2006) Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory. The Journal of Physical Chemistry. B. 110: 18787-802 |
| Friesner RA, Banks JL, Murphy RB, et al. (2004) Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. Journal of Medicinal Chemistry. 47: 1739-49 |