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Exploring the Free-Energy Landscapes of Biological Systems with Steered Molecular Dynamics
We perform steered molecular dynamics (SMD) simulations and use the Brownian dynamics fluctuation-dissipation-theorem (BD -FDT) to accurately compute the free-energy profiles for several biophysical processes of fundamental importance: hydration of methane and cations, binding of benzene to T4-lysoz...
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| Hovedforfatter: | |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2011
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3111135/ https://ncbi.nlm.nih.gov/pubmed/21359274 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c0cp02799e |
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