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Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations
Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Kluwer Academic Publishers
2002
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3456734/ https://ncbi.nlm.nih.gov/pubmed/23345786 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1023/A:1020364606020 |
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