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Fluctuating charge model molecular dynamics using

Patel S, Brooks CL (2005) A nonadditive methanol force field bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model. J Chem Phys... [Pg.260]

Patel S, Mackerell AD, Brooks CL (2004) CHARMM fluctuating charge force field for proteins II -Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J Comput Chem 25(12) 1504-1514... [Pg.260]

A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment has been developed in a previous work J. Chem. Phys.y 101 6151 (1994)). The model and its application to liquid water are briefly reviewed. Various properties of the model eire calculated, with emphasis on the bonding characteristics. The water model is also used to investigate the aqueous solvation of formaldehyde. [Pg.31]

S. Patel, A. D. MacKerell, and C. L. Brooks, HI,/. Comput. Chem., 25(12), 1504-1514 (2004). CHARMM Fluctuating Charge Force Field for Proteins II. Protein/Solvent Properties from Molecular Dynamics Simulations Using a Nonadditive Electrostatic Model. [Pg.73]

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See also in sourсe #XX -- [ Pg.243 ]



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