Enhanced and effective conformational sampling of protein molecular systems for their free energy landscapes
Protein folding and protein–ligand docking have long persisted as important subjects in biophysics. Using multicanonical molecular dynamics (McMD) simulations with realistic expressions, i.e., all-atom protein models and an explicit solvent, free-energy landscapes have been computed for several syst...
| Main Authors: | , , , |
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| Format: | Online |
| Language: | English |
| Published: |
Springer-Verlag
2012
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3271212/ |