Molecular Simulation of Proteins with Simplified Models

Dear Colleagues,

This Special Issue is focused on the current state of the art of simulation of protein interactions and dynamics with simplified models, with special interest in research works which exploit the capability of coarse-grained models to reach long time scales and extensive sampling in molecular dynamics simulations.

Coarse-grained protein models allow studying phenomena happening in time scales orders of magnitude beyond the microsecond scale, and therefore out of reach of standard atomistic explicit solvent molecular dynamics simulations for large systems involving several macromolecules, phenomena such as protein aggregation or large-scale conformational transitions. A great effort has been made during the last decade to parametrize simplified protein models and force fields accurate enough to properly describe the real behavior of the systems under study.

This Special Issue especially welcomes both methodological papers which propose new models or contribute to significant advances in the existing ones, and papers where these models are applied to cases of relevant biological interest related to protein dynamics or protein–protein interaction, as well as protein–lipid and protein–nucleic acid interaction.

Dr. Agusti Emperador
Guest Editor

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