Dear colleagues, 

Classical molecular dynamics (MD) simulation of proteins has emerged as a complementary tool to experiments. Its appeal to fully describe biomolecular structures and dynamics at an atomistic level, combined with advancements in computer hardware and algorithms, have led to an ever-growing interest in simulations of increasing size and length.

These last two decades, molecular simulation has emerged as a very powerful method and complementary tool to experiments to investigate matter at the nanoscale and has greatly benefited the understanding of microscopic mechanisms ruling the biomolecular processes, such as folding protein, hydration biomolecules, supramolecular assemblies, etc. To correctly investigate them at the molecular level and to capture their structural, dynamical and thermodynamical properties, many computational efforts have been devoted to developing atomistic and mesoscopic models and methodologies to sample large time and spatial scales. The growing developments in these fields have motivated us to launch this Special Issue on "Atomistic and Coarse-grained Simulations in Biological Systems" in the International Journal of Molecular Sciences. We expect that it will offer the computational community an opportunity to expose and review the latest and most significant achievements in these domains.

As an expert in this field, we are very pleased to invite you to submit original papers, communications, and reviews for this Special Issue of IJMS, an MDPI open-access journal (IF 3.687). We have fixed a deadline for June 2019.

Thank you for your time and consideration, we look forward to hearing from you and receiving your contribution to this Special Issue.

Prof. Aziz Ghoufi
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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• molecular simulations
• coarse graining
• protein
• hydration
• biomolecules
• folding
• assemblies