Temperature Replica Exchange Molecular Dynamics Simulations of Cyclic Peptide Conformation
Karen M. Corbett
A , Colin W. Pouton A and David K. Chalmers A B
A Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Vic. 3052, Australia.
B Corresponding author. Email: david.chalmers@monash.edu
Karen Corbett is a post-doctoral Research Fellow at the Monash Institute of Pharmaceutical Sciences. She obtained her Ph.D. in molecular biophysics at Florida State University. Karen’s interests are in the development and application of enhanced sampling molecular dynamics methods to study functional motions of biomolecules, especially for conformational determinants of peptide permeability. |
Australian Journal of Chemistry 74(9) 684-685 https://doi.org/10.1071/CH21120
Submitted: 22 May 2021 Accepted: 8 July 2021 Published: 30 July 2021
Journal Compilation © CSIRO 2021 Open Access CC BY-NC
Keywords: molecular dynamics, replica exchange, parallel tempering, temperature replica exchange molecular dynamics, cyclic peptide structure, cyclic peptide conformation, structure-function relationships, enhanced sampling.
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