This paper describes a hybrid ab initio quantum mechanical/molecular mechanics (QM/MM) method for calculating activation free energies of chemical reactions in solution, using molecular mechanics force fields for the solvent and an ab initio technique that incorporates the potential from the solvent in its Hamiltonian for the solute. The empirical valence bond (EVB) method is used as a referenc...

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In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations from ab initio points for gas phase chemical reactions. In this approach, the ab initio data are Ðrst generated from quantum chemistry programs on a coarse numerical grid and a quantum dynamics calculation is then carried out using data from these grids. A crucial step in the success of this method...

hf level of ab initio calculations with basis-set 6-31g including full counterpoise correction hasbeen applied to compute the asphis potential with the ser and hisser potential with the asp inasphisser trimer. the potential energy surface has a minimum of -16.765 kcal/mol in r1=1.912nm and r2=2.719 nm. the optimum computed curves for two interactions were fitted withintermolecular pair potentia...

Neglect of diatomic differential overlap (NDDO) and self-consistent density-functional tight-binding (SCC-DFTB) semiempirical models commonly employed in combined quantum mechanical/molecular mechanical simulations fail to adequately describe the deoxyribose and ribose sugar ring puckers. This failure limits the application of these methods to RNA and DNA systems. In this work, we provide bench...