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Quantum mechanical approaches to structurally informed design
Author(s) -
Duca José S.,
Cross Jason B.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24561
Subject(s) - intermolecular force , quantum , atomic orbital , computer science , quantum chemical , nanotechnology , computational chemistry , chemistry , physics , quantum mechanics , materials science , molecule , electron
This review focuses on the application of molecular modeling and structure‐informed design (SID) to drug discovery. Routine utilization of quantum mechanical techniques allows generation of SID hypotheses, based on first principles. The authors introduce the concept of combining information from electrostatic potential surfaces and nonbonding orbitals to determine the nature and directionality of intermolecular interactions, particularly those that are infrequently exemplified in the protein data bank. © 2013 Wiley Periodicals, Inc.