Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142577" target="_blank" >RIV/61989592:15310/12:33142577 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/12:00377086
Result on the web
<a href="http://dx.doi.org/10.1021/ct200751e" target="_blank" >http://dx.doi.org/10.1021/ct200751e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200751e" target="_blank" >10.1021/ct200751e</a>
Alternative languages
Result language
angličtina
Original language name
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Original language description
Semiempirical quantum mechanical methods with corrections for noncovalent interactions, namely dispersion and hydrogen bonds, reach an accuracy comparable to much more expensive methods while being applicable to very large systems (up to 10 000 atoms). These corrections have been successfully applied in computer-assisted drug design, where they significantly improve the correlation with the experimental data. Despite these successes, there are still several unresolved issues that limit the applicabilityof these methods. We introduce a new generation of both hydrogen-bonding and dispersion corrections that address these problems, make the method more robust, and improve its accuracy. The hydrogen-bonding correction has been completely redesigned and for the first time can be used for geometry optimization and molecular-dynamics simulations without any limitations, as it and its derivatives have a smooth potential energy surface. The form of this correction is simpler than its predecess
Czech name
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Czech description
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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
<a href="/en/project/ED2.1.00%2F03.0058" target="_blank" >ED2.1.00/03.0058: Regional Centre of Advanced Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
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 Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
8
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
141-151
UT code for WoS article
000298908500016
EID of the result in the Scopus database
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