Ensemble Generation for Linear and Cyclic Peptides Using a Reservoir Replica Exchange Molecular Dynamics Implementation in GROMACS
Author:
Affiliation:
1. Department of Physics and Astronomy, The University of British Columbia, Vancouver, BCV6T 1Z1, Canada
2. Genome Science and Technology Program, The University of British Columbia, Vancouver, BCV6T 1Z1, Canada
Funder
Canadian Institutes of Health Research
Compute Canada
Natural Sciences and Engineering Research Council of Canada
Alberta Innovates
Mitacs
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c05470
Reference116 articles.
1. The Energy Landscapes and Motions of Proteins
2. Energy Landscapes: From Clusters to Biomolecules
3. Constructing ensembles for intrinsically disordered proteins
4. From static to dynamic: the need for structural ensembles and a predictive model of RNA folding and function
5. Principles of protein structural ensemble determination
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