تحميل...
Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK(a), Redox Reactions and Solvation Free Energies
Hybrid quantum mechanical / molecular mechanical (QM/MM) approaches have been used to provide a general scheme for chemical reactions in proteins. However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to...
محفوظ في:
| المؤلفون الرئيسيون: | , , |
|---|---|
| التنسيق: | Artigo |
| اللغة: | Inglês |
| منشور في: |
2009
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| الموضوعات: | |
| الوصول للمادة أونلاين: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2679392/ https://ncbi.nlm.nih.gov/pubmed/19055405 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp8071712 |
| الوسوم: |
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