Hamiltonian Reweighing To Refine Protein Backbone Dihedral Angle Parameters in the GROMOS Force Field
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b01034
Abstract: Molecular dynamics simulations of proteins depend critically on the underlying force field, which may be parameterized against experimental data or high-quality quantum calculations. Here, we develop search algorithms, based on Monte Carlo and steepest descent… read more here.
Keywords: dihedral angle; angle parameters; backbone dihedral; force field ... See more keywords
Conformational Control of σ-Interference Effects in the Conductance of Permethylated Oligosilanes.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c12676
Abstract: As silicon-based integrated circuits continue to shrink, their molecular characteristics become more pronounced. However, the structure-property relationship of silicon-based molecular junctions remains to be elucidated. Here, an intuitive explanation of the effects of backbone dihedral… read more here.
Keywords: dihedral angles; mcos; permethylated oligosilanes; conductance ... See more keywords