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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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Detaylı Bibliyografya
Yazar: Chen, L. Y.
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: 2011
Konular:
Online Erişim: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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