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Molecular mechanics‐based measures of steric effects: Customized code to compute Ligand repulsive energies
Author(s) -
Bubel Robert J.,
Douglass Warthen,
White David P.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(200002)21:3<239::aid-jcc7>3.0.co;2-0
Subject(s) - steric effects , ligand (biochemistry) , molecular mechanics , computational chemistry , chemistry , code (set theory) , stereochemistry , molecular dynamics , computer science , programming language , biochemistry , receptor , set (abstract data type)
Ligand repulsive energies, E R , have been demonstrated to provide reliable steric parameters for ligands in organometallic systems. To date, ligand repulsive energies have been computed manually using commercially available molecular mechanics code. We report a customized code, ERCODE , that calculates ligand repulsive energies. Some reported E R values differ from those in the literature due to a modified conformational search strategy presented. Updated ligand repulsive energies for 100 phosphines, 12 phosphites, 26 amines, and 54 alcohols, ethers, and sulfides are presented. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 239–246, 2000