On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10132991" target="_blank" >RIV/00216208:11310/12:10132991 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00379319 RIV/61989592:15310/12:33142587

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ct2008389" target="_blank" >http://dx.doi.org/10.1021/ct2008389</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct2008389" target="_blank" >10.1021/ct2008389</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

Popis výsledku v původním jazyce

Until recently, the description of halogen bonding by standard molecular mechanics has been poor, owing to the lack of the so-called sigma hole localized at the halogen. This region of positive electrostatic potential located on top of a halogen atom explains the counterintuitive attraction of halogenated compounds interacting with Lewis bases. In molecular mechanics, the sigma hole is modeled by a massless point charge attached to the halogen atom and referred to as an explicit sigma hole (ESH). Here,we introduce and compare three methods of ESH construction, which differ in the complexity of the input needed. The molecular mechanical dissociation curves of three model complexes containing bromine are compared with accurate CCSD(T)/CBS data. Furthermore, the performance of the Amber force field enhanced by the ESH on geometry characteristics is tested on the casein kinase 2 protein complex with seven brominated inhibitors. It is shown how various schemes depend on the selection of th

Název v anglickém jazyce

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

Popis výsledku anglicky

Until recently, the description of halogen bonding by standard molecular mechanics has been poor, owing to the lack of the so-called sigma hole localized at the halogen. This region of positive electrostatic potential located on top of a halogen atom explains the counterintuitive attraction of halogenated compounds interacting with Lewis bases. In molecular mechanics, the sigma hole is modeled by a massless point charge attached to the halogen atom and referred to as an explicit sigma hole (ESH). Here,we introduce and compare three methods of ESH construction, which differ in the complexity of the input needed. The molecular mechanical dissociation curves of three model complexes containing bromine are compared with accurate CCSD(T)/CBS data. Furthermore, the performance of the Amber force field enhanced by the ESH on geometry characteristics is tested on the casein kinase 2 protein complex with seven brominated inhibitors. It is shown how various schemes depend on the selection of th

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1325-1333

Kód UT WoS článku

000302487700018

EID výsledku v databázi Scopus

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