Development of an all-atom force field for heterocycles. Properties of liquid pyrrole, furan, diazoles, and oxazoles

Article Abstract:

The optimized potentials for liquid simulations all-atom (OPLS-AA) force field has been used on pyrrole, pyrazole, imidazole, furan, isoxazole and oxazole. Standard OPLS Lennard-Jones parameters are used for the nonbonded interactions in conjunction with partial changes from fitting to RHF/6-31G* electrostatic potential surfaces. The resultant force field was used in computing the gas-phase of the heterocycles, heterocycle-water interaction energies, properties of the pure liquids and the relative free energies of hydration for pyrrole and imidazole.

Analysis, Heterocyclic compounds

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A quantum mechanical and molecular mechanical method based on CM1A charges: applications to solvent effects on organic equilibria and reactions

Article Abstract:

A combined quantum mechanical and molecular mechanical method for obtaining energetic and structural results for organic processes in the liquid phase was developed based on the CM1A procedure by Cramer and Truhlar. The methodology was tested through Monter Carlo simulations of free energies of hydration of 13 diverse prototypical molecules. Results obtained from the method compete well with those obtained from alternative methods.

Research, Organic solvents

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Conformation of alkanes in the gas phase and pure liquids

Article Abstract:

Monte Carlo (MC) statistical mechanism simulations is conducted for the homologous alkane series of n-butane through n-dodecane in the gas phase and for the pure liquids at 298 K and 1 atm using the OPLS-AA force field. Quantitatively, the OPLS-AA result for the trans population of the C3-C4 bond in n-undecane is in close agreement with the findings from [super 13]C NMR experiments.

Liquids, Nuclear magnetic resonance, Alkanes, Chemical properties

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