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Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain |
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| Authors: | Victor M. Anisimov Claudio N. Cavasotto |
| Affiliation: | School of Biomedical Informatics, University of Texas Health Science Center at Houston, 7000 Fannin Ste. 690, Houston, Texas 77030 |
| Abstract: | |
| Keywords: | binding free energy quantum mechanics semiempirical methods end‐point methods SH2 domain MM/QM‐COSMO PM3 |