Molecular Modelling and Simulations of Membrane Proteins

Dear Colleagues,

Membrane proteins are an integral component of cellular machinery and play a significant role in maintaining cell viability. The specific functions of membrane proteins, including cellular signaling, transport of ions and solutes, maintaining electrochemical gradient, etc., depend on their specific locations. Due to their strategic positions on the surface of cell membranes, they are primary target candidates for many medicinal drugs. Molecular dynamic simulations are powerful computational tools that provide in-depth descriptions of the dynamics and energetics of membrane proteins with high spatial–temporal resolution. Such simulations have traditionally been used to support experimental findings, validate protein crystal structures, identify critical residues, and to elucidate the functional mechanisms of proteins. Significant advances in state-of-the-art methodologies in terms of both hardware and software technologies, along with the availability of powerful computational resources, have led to a proliferation of applications of molecular dynamics simulations to study membrane proteins with increasing spatial-temporal resolution. These simulations are now able to provide a more complete description of membrane–protein interactions and dynamics at the atomic level. Coarse-grained simulations have also gained popularity due to their increased efficiency, allowing for extended time-scale simulations of large complex systems made up of membrane proteins.

In this Special Issue, we aim to present a collection of articles that address the significant advances made in membrane protein simulations, including new simulation methods, as applied to membrane proteins, lipid–protein interactions, x-ray structure validation, and much more.

Dr. Indira Shrivastava
Guest Editor

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• membrane proteins
• molecular dynamics simulations
• coarse-grained simulations
• lipid-bilayers