AutoCAD 2014

QMC/MM Quantum Monte Carlo / Molecular Mechanics

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Few biophysical systems require the choice of Quantum Mechanical methods which go beyond standard Density Functional techniques. Indeed, the latter show some limitations in delicate cases like: near-half-filled transition metal compounds (such as Cr,Co,Fe,Ni,Mn), systems where dispersion forces are relevant, and excited states. In particular, accurate calculations of molecular excitations in solution and in condensed complex environments like proteins are still a challenge for both Density Functional Theory and other more sophisticated quantum chemistry methods. Recently, has been shown that Quantum Monte Carlo (QMC) can accurately estimate excitation energies also in delicate cases like conjugated systems [Schautz, Buda, Filippi, J. Chem. Phys. 2004,120, 10931]. We are currently combining Quantum Monte Carlo calculations with QM/MM Car-Parrinello dynamics to allow a  many body study of electronic excitations of biological chromophores in situ. 



 Low energy excitation of acetone in water calculated by hybrid QMC/MM simulations


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