Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design
Author:
Affiliation:
1. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom
2. Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany
Funder
Boehringer Ingelheim
Biotechnology and Biological Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00272
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