Strength and Character of Halogen Bonds in Protein-Ligand Complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119307" target="_blank" >RIV/61989592:15310/11:33119307 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00367943
Result on the web
<a href="http://dx.doi.org/10.1021/cg200882f" target="_blank" >http://dx.doi.org/10.1021/cg200882f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/cg200882f" target="_blank" >10.1021/cg200882f</a>

Result language
angličtina
Original language name
Strength and Character of Halogen Bonds in Protein-Ligand Complexes
Original language description
In this study we investigate the strength and character of eight halogen bonding interactions from six protein_ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing ÄE(HF)/ÄE(MP2) ratios. The relationshipbetween these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds.
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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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