| SVOBODOVÁ VAŘEKOVÁ, Radka, Jaroslav KOČA a Chang-Guo ZHAN. Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods. International Journal of Molecular Sciences. Basel, Switzerland: MDPI Center, 2004, roč. 2004, č. 5, s. 154-173. ISSN 1422-0067. |
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@article{571621,
author = {Svobodová Vařeková, Radka and Koča, Jaroslav and Zhan, ChangandGuo},
article_location = {Basel, Switzerland},
article_number = {5},
keywords = {Van der Waals energy; electrostatic energy; convergence of energy; PME},
language = {eng},
issn = {1422-0067},
journal = {International Journal of Molecular Sciences},
title = {Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods},
url = {http://www.mdpi.org/ijms/papers/i5040154.pdf},
volume = {2004},
year = {2004}
}
TY - JOUR
ID - 571621
AU - Svobodová Vařeková, Radka - Koča, Jaroslav - Zhan, Chang-Guo
PY - 2004
TI - Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods
JF - International Journal of Molecular Sciences
VL - 2004
IS - 5
SP - 154-173
EP - 154-173
PB - MDPI Center
SN - 14220067
KW - Van der Waals energy
KW - electrostatic energy
KW - convergence of energy
KW - PME
UR - http://www.mdpi.org/ijms/papers/i5040154.pdf
N2 - 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.
ER -
SVOBODOVÁ VAŘEKOVÁ, Radka, Jaroslav KOČA a Chang-Guo ZHAN. Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods. \textit{International Journal of Molecular Sciences}. Basel, Switzerland: MDPI Center, 2004, roč.~2004, č.~5, s.~154-173. ISSN~1422-0067.
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