Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions
Author:
Affiliation:
1. Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States
2. Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c00533
Reference121 articles.
1. A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
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5. Generalized energy‐based fragmentation approach for modeling condensed phase systems
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