Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods

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Authors	SVOBODOVÁ VAŘEKOVÁ Radka KOČA Jaroslav ZHAN Chang-Guo
Year of publication	2004
Type	Article in Periodical
Magazine / Source	International Journal of Molecular Sciences
MU Faculty or unit	Faculty of Informatics
Citation
Web	http://www.mdpi.org/ijms/papers/i5040154.pdf
Field	Physical chemistry and theoretical chemistry
Keywords	Van der Waals energy; electrostatic energy; convergence of energy; PME
Description	In the publication, we studied computational complexity and convergency of PME and cutoff methods. These methods are used for calculation of energy of electrostatic and van der Waals interactions. From results of our analyses, we found following: A choice of a suitable method depends on typeof the molecule. The method PME is effective for nucleic acids, cuttof method for proteins and both methods for oligosacharides.
Related projects:	Biomolecular Structure-function Relationships and their role in the Metabolism