Reparametrization of protein force field nonbonded interactions guided by osmotic coefficient measurements from molecular dynamics simulations
There is a small, but growing, body of literature describing the use of osmotic coefficient
measurements to validate and reparametrize simulation force fields. Here we have …
measurements to validate and reparametrize simulation force fields. Here we have …
Kirkwood–Buff-derived force field for peptides and proteins: philosophy and development of KBFF20
A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …
Osmotic pressure simulations of amino acids and peptides highlight potential routes to protein force field parameterization
Recent molecular dynamics (MD) simulations of proteins have suggested that common force
fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt …
fields overestimate the strength of amino acid interactions in aqueous solution. In an attempt …
Preferential solvation in binary and ternary mixtures
GN Pallewela, PE Smith - The Journal of Physical Chemistry B, 2015 - ACS Publications
Preferential solvation has become a useful tool to help characterize and understand the
properties of liquid mixtures. Here, we provide a new quantitative measure of preferential …
properties of liquid mixtures. Here, we provide a new quantitative measure of preferential …
Particle and energy pair and triplet correlations in liquids and liquid mixtures from experiment and simulation
EA Ploetz, PE Smith - The Journal of Physical Chemistry B, 2015 - ACS Publications
Recent advances in fluctuation solution theory (FST) have provided access to information
concerning triplet fluctuations and integrals, in addition to the established pair fluctuations …
concerning triplet fluctuations and integrals, in addition to the established pair fluctuations …
Use of osmotic coefficient measurements to validate and to correct the interaction thermodynamics of amino acids in molecular dynamics simulations
MS Miller - 2018 - search.proquest.com
Molecular dynamics simulations are an increasingly valuable tool to biochemical
researchers: advances in computational power have expanded the range of biomolecules …
researchers: advances in computational power have expanded the range of biomolecules …