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Cover Image, Volume 40, Issue 7
Publication year - 2019
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.25403
Subject(s) - cover (algebra) , computer science , citation , volume (thermodynamics) , information retrieval , image (mathematics) , world wide web , artificial intelligence , physics , mechanical engineering , quantum mechanics , engineering
Multiple ligands from a database can be handled in an automated manner to find the best optimized conformation of each ligand. On page 900, Rajendra Joshi and coworkers discuss how Message Passing Interface‐enabled TANGO works by utilizing an entire high‐performance cluster, performing rotations along selected dihedrals, and finally performing MOPAC optimization of every conformer generated in a distributed manner. A trajectory file with the coordinates of the optimized ligands is obtained, which contains not only the best conformation, but also any alternate conformations of a given ligand molecule. (DOI: 10.1002/jcc.25706 )