A variational definition of electrostatic potential derived charges

Article Abstract:

The analytic dependence of the dynamical electrostatic potential derived (D-RESP) charges on the coordinates of the system, on the position of the atoms and on the electronic density, is illustrated. The interaction potentials helps in improving the computational efficiency of the electrostatic coupling between the quantum mechanics (QM) and the molecular mechanics (MM) subsystems and also defines the QM/MM analogue of the exclusion schemes.

Photographic equipment and supplies, Photographic Film, Paper, Plate, and Chemical Manufacturing, Electrostatic Copy Chemicals, Quantum theory, Quantum mechanics, Chemical compounds

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Reaction mechanism of HIV-1 protease by hybrid car-parrinello/classical MD simulations

Article Abstract:

A QM/MM ab initio molecular dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease is presented. The QM/MM calculations largely underestimate the stability of the gem-diol intermediate and all subsequent structures with respect to B3LYP and MP2 calculations by about 5-8 kcal mol-1, because of the use of the BLYP exchange-correlation functional.

Usage, Observations, Molecular dynamics, Chemistry, Physical and theoretical, Physical chemistry, Hydrolysis

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Cation-pi versus OH-pi interactions in proteins: a density functional study

Article Abstract:

Density functional theory with gradient-corrections for the exchange -correlation functional is used to study the structure and bonding of a cation-pi complex and an OH-Pi adducts. Electrostatic interactions play an important role and provide similar stabilization energies to the two pi complexes.

Hydrogen bonding, Cations, Density functionals, Structure, Density-functional theory

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