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Developing Monovalent Ion Parameters for the Optimal Point Charge (OPC) Water Model
Author(s) -
Clark Daniel E,
Dood John C,
Krueger Brent P
Publication year - 2017
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.31.1_supplement.761.24
Subject(s) - water model , point particle , molecular dynamics , ion , convergence (economics) , statistical physics , thermodynamics , physics , chemistry , materials science , computational chemistry , classical mechanics , quantum mechanics , economic growth , economics
Molecular dynamics (MD) simulations are used to model the structure and movement of macromolecules. The gold standard for MD is to explicitly include water molecules using one of several standard models. Recently, a new water model, Optimal Point Charge (OPC), has been developed with simulation performance that compares better to experiment than existing models in its class (Izadi, Anandakrishnan, Onufriev, J. Phys. Chem. Lett. , 2014 , 5, 3863‐3871). For this new water model to be useful, Lennard‐Jones (LJ) parameters must be developed for at least a few monovalent ions. In this study MD simulations were used to develop these parameters. Preliminary results are presented including: extensive convergence testing of Hydration Free Energy, Lattice Constants (LC), and first peak position of radial distribution functions (RDF's); as well as surfaces showing the dependence of the RDF and LC on various LJ parameters within the OPC water model. Support or Funding Information National Science Foundation awards 1058981 and 1039925.