OPLS force fields all-atom

Jorgensen, W. L., Maxwell, D. S., Tirado-Rives, J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. [Pg.253]

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. [Pg.57]

Dam W, Frontera A, Tirado-Rives J, Jorgensen WL (1997) OPLS all-atom force field for carbohydrates, J Comp Chem, 18 1955-1970... [Pg.334]

To study the vibrational energy relaxation of the amide I mode in N-methylacetamide, we employed the OPLS all-atom force field to model the solute and the flexible simple-point-charge (SPC) water modeF with doubled hydrogen masses to model the solvent D2O. To investigate the photoinduced heat transfer in photoswitchable peptides, we used the GROMOS96 united atom force field 43al. Additional force field parameters for the azobenzene unit were derived from density functional theory as described in Ref. [32]. We employed a united-atom modeP to describe the DMSO solvent, the SPC modeP to describe water, and the rigid all-atom model of Ref [57] to describe the chloroform solvent. [Pg.155]

MaccallumJL, Tieleman DP Calculation of the water-cyclohexane transfer 6 ee energies of neutral amino acid side-chain analogs using the OPLS all-atom force field, J Comput Chem 24(15) 1930-1935, 2003. [Pg.78]

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