Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00199
Abstract: Steered molecular dynamic (SMD) is a powerful technique able to accelerate rare event sampling in Molecular Dynamics (MD) simulations by applying an external force to a set of chosen atoms. Despite generating nonequilibrium simulations, SMD… read more here.
Keywords: molecular dynamics; force; tinker; steered molecular ... See more keywords
Self-Consistent Parameterization of DNA Residues for the Non-Polarizable AMBER Force Fields
Sign Up to like & getrecommendations! Published in 2022 at "Life"
DOI: 10.3390/life12050666
Abstract: Fixed-charge (non-polarizable) forcefields are accurate and computationally efficient tools for modeling the molecular dynamics of nucleic acid polymers, particularly DNA, well into the µs timescale. The continued utility of these forcefields depends in part on… read more here.
Keywords: consistent parameterization; nucleic acid; parameterization dna; self consistent ... See more keywords