Simulation of [Ca.sup.2} and [Mg.sup.2} solvation using polarizable atomic multipole potential
Article Abstract:
A polarizable model is applied to the simulation of salvation of [Mg.sup.2} and [Ca.sup.2} ions in water. The single ion salvation free-energies predicted by molecular dynamics simulations agree well with other theoretical estimations, with the resulting salvation free-energies of [Mg.sup.2} and [Ca.sup.2} being 4 to 5 times greater than those of [K.sup.} and [Na.sup.}.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet
Article Abstract:
Multistate empirical valence bond (EVB) models have provided an accurate description of the energetics of proton transfer and solvation in complex molecular systems and are used in molecular dynamics computer simulations. The formalism is used to calculate the reversible work required to carry the protonic charge from the droplet surface to its core.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Molecular dynamics simulation of folding of a short helical peptide with many charged residues
Article Abstract:
A molecular dynamics simulation of the folding of conantokin-T, a short helical peptide with five helical turns of 21 amino acids with 10 charged residues was carried out to examine folding pathways for the peptide and to predict the folding rate. The folding time with the GB/SA solvation model in computation was predicted to be ~50 ns at 300 K.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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