Molecular Simulation of Protein Structure, Dynamics and Interactions

Dear Colleagues,

The combined development of sophisticated and enhanced sampling methods and better parameterized force fields with ever-increasing computational resources, is allowing the investigation of complex phenomena involving proteins. These advances have often come in hand with extensive use of structural and biophysical experimental data for parameterization and validation. The characterization of protein folding pathways, the aggregation of intrinsically-disordered proteins, the mechanism of activation of membrane bound receptors and the formation of large macromolecular complexes are some examples where molecular simulation approaches have been playing a key role. This Special Issue aims to provide a resource for researchers about the latest developments, applications and expert opinion on the use of molecular simulation methods to describe the structure, dynamics and interactions of proteins.

Prof. Dr. Ricardo L. Mancera
Dr. Evelyne Deplazes
Guest Editors

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