Configuration of cholesterol and new molecular dynamics model of "charges at bonds"

Vasilii Zhilin; Sergey A. Mendeleev; Alexander I. Melker

doi:10.1117/12.619493

29 April 2005 Configuration of cholesterol and new molecular dynamics model of "charges at bonds"

Vasilii Zhilin, Sergey A. Mendeleev, Alexander I. Melker

Proceedings Volume 5831, Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2005) https://doi.org/10.1117/12.619493
Event: Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2004, St. Petersburg, Russian Federation

Abstract

In this contribution we report on a study of equilibrium configuration of a cholesterol molecule at 300 K by two methods: classical molecular dynamics and new molecular dynamics with charges at bonds. Comparison of the results obtained by both methods is given. Electron correlation is taken into consideration in the new molecular dynamics. As a result the molecule becomes more rigid. We have considered thoroughly the principal ideas on which the new molecular dynamics model is based. It is shown that electron and ion dynamics are incorporated in the new model on equal terms, whereas ab initio molecular dynamics models giving preference to ion dynamics consider in reality not electron dynamics but electron statics.

Citation Download Citation

Vasilii Zhilin, Sergey A. Mendeleev, and Alexander I. Melker "Configuration of cholesterol and new molecular dynamics model of "charges at bonds"", Proc. SPIE 5831, Eighth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (29 April 2005); https://doi.org/10.1117/12.619493

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