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Fast QM/MM method and its application to molecular systems by Ł. Walewski; P. Bała; M. Elstner; Th. Frauenheim; B. Lesyng is a Physics and Astronomy article available to read on EtoBox.

What is Fast QM/MM method and its application to molecular systems about?

A quantum self-consistent-charge density-functional tight-binding method was combined with a classical MM approach using GROMOS ROMOS. The resulting integrated QM/MM model was applied in studies of dynamical properties of a quantum water molecule and a malonaldehyde molecule in classical water environment. Interactions between classical and quantum subsystems are described by electrostatic and van der Waals potential energy functions. Basic properties of water such as self-diffusion constant, a radial distribution function and infrared spectra were computed and compared with available experimental data. The model has also been successfully applied to intra-molecular proton transfer reaction in malonaldehyde in water solution.

Who reads Fast QM/MM method and its application to molecular systems?

Author

Ł. Walewski; P. Bała; M. Elstner; Th. Frauenheim; B. Lesyng

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)