Publication details
Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods
| Authors | |
|---|---|
| Year of publication | 2004 |
| Type | Article in Periodical |
| Magazine / Source | International Journal of Molecular Sciences |
| MU Faculty or unit | |
| 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. |
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