Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00377086

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0058" target="_blank" >ED2.1.00/03.0058: Regionální centrum pokročilých technologií a materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Svazek periodika

8

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

141-151

Kód UT WoS článku

000298908500016

EID výsledku v databázi Scopus

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