Premium
Cover Image, Volume 37, Issue 9
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24341
Subject(s) - cover (algebra) , benzimidazole , citation , image (mathematics) , halogen , volume (thermodynamics) , computer science , chemistry , information retrieval , combinatorics , crystallography , world wide web , algorithm , stereochemistry , computational chemistry , mathematics , physics , artificial intelligence , thermodynamics , engineering , organic chemistry , mechanical engineering , alkyl
On page 836 (DOI: 10.1002/jcc.24274 ), Pin‐Chih Su and Michael E. Johnson discuss an improved thermodynamic integration (TI) approach using the Amber MD engine pmemd , the optimized MD simulation lengths, and the number of intermediate and transition states. The TI approach is shown to be highly accurate and affordable in the tested system, the bacterial FabI enzyme with benzimidazole inhibitors. The results also provide structure‐activity relationship insights and suggest that the para‐halogen in benzimidazole compounds form a weak halogen bond with FabI.