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

Result code in 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>
Alternative codes found
RIV/61388963:_____/12:00379319 RIV/61989592:15310/12:33142587
Result on the web
<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>

Result language
angličtina
Original language name
On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds
Original language description
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
Czech name
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Czech description
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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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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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