最近の研究から PaCS-MD/MSM : Parallel Cascade Selection Molecular Dynamic Simulation in Combination with Markov State Model as an Efficient non-Bias Sampling Method
<p>Parallel Cascade Selection Molecular Dynamics simulation (PaCS-MD) is among the enhanced sampling methods without applying extra bias potential/force. Here we report our recent advances in applying PaCS-MD to investigate association and dissociation of protein/peptide complexes. In combination with the Markov state model (MSM), PaCS-MD/MSM exhibits its ability to predict native complex structure and calculate the binding free energy, association and dissociation rate constants of the complexes in agreement with experimental data.</p>
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