In:
Journal of Computational Chemistry, Wiley, Vol. 30, No. 1 ( 2009-01-15), p. 154-162
Abstract:
CHARMM force‐field parameters are reported for the tetrahedral intermediate of serine hydrolases. The fitting follows the standard protocol proposed for CHARMM22. The reference data include ab initio (RHF/6‐31G*) interaction energies of complexes between water and the model compound 1,1‐dimethoxyethoxide, torsional profiles of related model compounds from correlated ab initio (MP2/6‐311+G*//B3LYP/6‐31+G*) calculations, as well as molecular geometries and vibrational frequencies from density functional theory (B3LYP/6‐31+G*). The optimized parameters reproduce the target data well. Their utility is demonstrated by a QM/MM study of the tetrahedral intermediate in Bacillus subtilis lipase A, and by classical molecular modeling of enantioselectivity in Pseudomonas aeruginosa lipase and its mutants. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2009
detail.hit.zdb_id:
1479181-X
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