Replica exchange molecular dynamics with hydrogen mass repartitioning improves sampling of peptide binding to a lipid bilayer. Bowers, S. R. Lockhart, C., & Klimov, D. K. (2026) Replica exchange molecular dynamics with hydrogen mass repartitioning improves sampling of peptide binding to a lipid bilayer. J. Chem. Theory Comput. (accepted), doi: 10.1021/acs.jctc.6c01064
Accelerating replica exchange molecular dynamics: A comparison of hydrogen mass repartitioning and light water models. Bowers, S. R., Jeffries, W., Lockhart, C., & Klimov, D. K. (2026) Accelerating replica exchange molecular dynamics: A comparison of hydrogen mass repartitioning and light water models. J. Chem. Theory Comput. (accepted)
Replica exchange with hybrid tempering efficiently samples PGLa peptide binding to anionic bilayer. Bowers, S. R., Lockhart, C., & Klimov, D. K. (2023) Replica exchange with hybrid tempering efficiently samples PGLa peptide binding to anionic bilayer. J. Chem. Theory Comput. 19(18): 6532-6550, doi: 10.1021/acs.jctc.3c00787