Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00092868" target="_blank" >RIV/61388963:_____/07:00092868 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
Original language description
In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes.
Czech name
Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou
Czech description
V minulých letech bylo MP2 metoda intenzívně užívána pro studie nekovalentních komplexů v biologicky zajímavých systémech jako bílkoviny, DNA/RNA a bílkoviny ? ligand komplexy. V této studii určujeme výkonnost MP2 metody za použití několika středních a rozsáhlých bazí AO pro výpočty interakčních energií komplexů s vodíkovou vazbou jakož i patrových komplexů.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
111
Issue of the periodical within the volume
33
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
8257-8263
UT code for WoS article
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EID of the result in the Scopus database
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