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Quantum Mechanics Approaches to Structurally Informed Design

Duca, Jose and Cross, Jason (2014) Quantum Mechanics Approaches to Structurally Informed Design. International Journal of Quantum Chemistry, 114. pp. 305-313. ISSN 1097-461X


This manuscript focuses on the application of molecular modeling and structure-informed design (SID) to drug discovery. Routine utilization of quantum mechanics techniques allows generating and testing SID hypothesis, based on first principles. We introduce the concept of combining electrostratic potential surfaces and non-bonding orbitals to determine the nature and directionality of intermolecular interactions, particularly those that are not very often exemplified in the Protein Data Bank.

Item Type: Article
Date Deposited: 22 Nov 2017 00:45
Last Modified: 22 Nov 2017 00:45


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