Detecting Native Protein Folds among Large Decoy Sets with the Opls All-atom Potential and the Surface Generalized Born Solvent Model
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چکیده
منابع مشابه
Free Energy Surfaces of -Hairpin and -Helical Peptides Generated by Replica Exchange Molecular Dynamics with the AGBNP Implicit Solvent Model
We have studied the potential of mean force of two peptides, one known to adopt a -hairpin and the other an -helical conformation in solution. These peptides are, respectively, residues 41–56 of the C-terminus (GEWTYDDATKTFTVTE) of the B1 domain of protein G and the 13 residue C-peptide (KETAAAKFERQHM) of ribonuclease A. Extensive canonical ensemble sampling has been performedusing aparallel re...
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