COMP 331 |
| The growth of computational capabilities and storage is rapidly broadening the scope of applied quantum mechanics in the drug discovery process. Conformational energy surfaces defined using DFT or LMP2 are not uncommon, and MM/QM is now being used to elucidate a wide variety of enzymatic reaction mechanisms and protein – ligand interactions. In recent years, approximations to several correlated techniques have been devised, such as LMP2, RI-MP2 and MOS-MP2 which have dramatically reduced computational costs. Do these methods constitute a free lunch in the context of day to day modeling tasks, or are there sacrifices? And how do these methods compare? In this preliminary report, we examine and compare these methods versus their explicit counterparts in the contexts of routine modeling tasks such as estimation of pair-wise and relative conformational energies. |
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Poster Session
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Ballroom Foyer, Poster
Sci-Mix
Division of Computers in Chemistry |