Multistate λ-Local-Elevation Umbrella-Sampling (MS-λ-LEUS): Method and Application to the Complexation of Cations by Crown Ethers
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, CH−8093 Zürich, Zürich, Switzerland
Funder
Schweizerische Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00118
Reference137 articles.
1. Supramolecular Chemistry
2. The role of dynamics in allosteric regulation
3. The art and practice of structure-based drug design: A molecular modeling perspective
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