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Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations
Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated sim...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | Front Mol Biosci |
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| Κύριοι συγγραφείς: | , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
Frontiers Media S.A.
2018
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5809407/ https://ncbi.nlm.nih.gov/pubmed/29473043 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2018.00011 |
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