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Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor
We report a Quantum mechanics/Molecular Mechanics–Poisson-Boltzmann/ Surface Area (QM/MM-PB/SA) method to calculate the binding free energy of c-Abl human tyrosine kinase by combining the QM and MM principles where the ligand is treated quantum mechanically and the rest of the receptor by classical...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Netherlands
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3006460/ https://ncbi.nlm.nih.gov/pubmed/22210962 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10867-010-9199-z |
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