Izvorni znanstveni članak

Importance of Atomic Charge Concepts in Empirical Force Fields: The SCALCHA Approach to Obtaining Atomic Charges

J. Kohler ; Dept. Molecular Biology, Ludwig-Maximilian-Universitat Munich, c/o Max-Planck-Institut fur Biochemie, Am Klopferspitz, D-8033 Martinsried, Germany
C. Kohler ; Dept. Molecular Biology, Ludwig-Maximilian-Universitat Munich, c/o Max-Planck-Institut fur Biochemie, Am Klopferspitz, D-8033 Martinsried, Germany
V. Helms ; Dept. Molecular Biology, Ludwig-Maximilian-Universitat Munich, c/o Max-Planck-Institut fur Biochemie, Am Klopferspitz, D-8033 Martinsried, Germany
K. Adelhard ; Dept. Med. Informatics, Biometrics and Epidemiology, Ludwig-Maximilian-Universitat Munich, Marchioninistr. 15, D-8000 Miinchen, Germany

Sažetak

A general, exactly defined and simple method to obtain the parameters for empirical force fields, as applied in molecular dynamics simulations, is of great interest today. Electrostatic interactions play a very important role in molecular structures. Therefore, there is a need for a method to determine atomic charges for all molecules of biological relevance that can be used in the current monopole approach. We introduce a general, determined and simple method to project atomic charges, for example from quantum mechanical calculations, onto the existing empirical force fields.

Ključne riječi

Hrčak ID:

137353

URI

https://hrcak.srce.hr/137353

Datum izdavanja:

31.12.1991.

Posjeta: 906 *