| Autor: |
Shulga DA; Institute of Physiologically Active Compounds of Russian Academy of Sciences, Chernogolovka, Russia., Oliferenko AA, Pisarev SA, Palyulin VA, Zefirov NS |
| Jazyk: |
angličtina |
| Zdroj: |
SAR and QSAR in environmental research [SAR QSAR Environ Res] 2008 Jan-Mar; Vol. 19 (1-2), pp. 153-65. |
| DOI: |
10.1080/10629360701844142 |
| Abstrakt: |
Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologically symmetrical and environment dependent charges. Second, they can be parameterised to reasonably reproduce ab initio molecular electrostatic potential (MEP), which guarantees their successful use in molecular modelling. To validate the approaches, the parameters of the proposed charge schemes were fitted to best reproduce MEP simultaneously on grids around a set of 227 diverse organic compounds. The residual errors in MEP reproduction due to calculated atomic charges were compared to those due to charges from known charge schemes. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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