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

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access semimonthly journal published by MDPI.

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.

• Coarse-grained protein models
• Implicit solvent
• Molecular dynamics simulations
• Protein–protein interaction
• Protein aggregation
• Intrinsically disordered proteins
• Molecular recognition