Toward Convergence in Free Energy Calculations for Protein Conformational Changes: A Case Study on the Thin Gate of Mhp1 Transporter

It has been challenging to obtain reliable free energies for protein conformational changes from all-atom molecular dynamics simulations, despite the availability of many enhanced sampling techniques. To alleviate the difficulties associated with the enormous complexity of the conformational space,...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-10, Vol.17 (10), p.6583-6596
Hauptverfasser:	Meshkin, Hamed, Zhu, Fangqiang
Format:	Artikel
Sprache:	eng
Schlagworte:	Biomolecular Systems Complexity Convergence Free energy Kinetics Mathematical analysis Membrane Transport Proteins Metastable state Molecular Conformation Molecular dynamics Molecular Dynamics Simulation Proteins Sampling methods Thermodynamic equilibrium Thermodynamics
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