Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00777
Abstract: Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the molecular… read more here.
Keywords: tailored applications; classical force; force; force fields ... See more keywords
Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study.
Sign Up to like & getrecommendations! Published in 2020 at "Soft matter"
DOI: 10.1039/d0sm00089b
Abstract: The burgeoning development of nanotechnology is allowing us to construct more and more nano-scale systems in the real world that used to only exist in computer simulations. Among them, nanofibres made of only a few… read more here.
Keywords: force field; peo nanofibres; classical force; force ... See more keywords
Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23063158
Abstract: Self-assembled cyclic peptide nanotubes with alternating D- and L-amino acid residues in the sequence of each subunit have attracted a great deal of attention due to their potential for new nanotechnology and biomedical applications, mainly… read more here.
Keywords: peptide nanotubes; force fields; cyclic peptide; classical force ... See more keywords