SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00475086" target="_blank" >RIV/61388963:_____/17:00475086 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/17:73584906
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jcim.6b00513" target="_blank" >http://dx.doi.org/10.1021/acs.jcim.6b00513</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jcim.6b00513" target="_blank" >10.1021/acs.jcim.6b00513</a>

Result language
angličtina
Original language name
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses
Original language description
We have recently introduced the ”SQM/ COSMO” scoring function which combines a semi empirical quantum mechanical description of noncovalent interactions at the PM6-D3H4X level and the COSMO implicit model of solvation. This approach outperformed standard scoring functions but faced challenges with a metalloprotein featuring a Zn2+center dot center dot center dot S- interaction. Here, we invoke SCC-DFTB3-D3H4, a higher-level SQM method, and observe improved behavior for the metalloprotein and high-quality results for the other systems. This method holds promise for diverse protein-ligand complexes including metalloproteins.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

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)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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