Special Issue "Computational Modelling of Biological Processes with Peptides and Proteins"

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics".

Deadline for manuscript submissions: 30 September 2020.

Special Issue Editor

Prof. Sergio Madurga
Guest Editor
Department of Materials Science and Physical Chemistry & Research Institute of Theoretical and Computational Chemistry (IQTCUB) of Barcelona University (UB), Spain
Interests: molecular dynamics; Monte Carlo; reaction–diffusion processes; peptides; polyelectrolytes; constant pH simulations; conformational properties; charge regulation

Special Issue Information

Dear Colleagues,

This Special Issue focused on the current state-of-the-art of modeling of important biological phenomena of peptides and proteins, including protein folding/misfolding, aggregation, diffusion, and enzyme catalysis from all-atom to coarse-grained simulations.

Papers are sought that discuss the latest research in the area or summarize selected areas of the field. The scope of the Special Issue encompasses the modeling, simulation, and characterization of processes of peptides and proteins, especially with enhanced sampling methods such as replica-exchange molecular dynamics, metadynamics, simulated annealing, enhanced Monte Carlo methods or Brownian dynamics.

Of particular interest are the characterization of intrinsic disordered proteins (IDPs), the simulation of the effect of pH, and the importance of charge regulation in macromolecular interactions, diffusion, and recognition.

Prof. Sergio Madurga
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 papers will be 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.

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 monthly 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 1800 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.


  • Molecular dynamics simulation
  • Enhanced sampling
  • Peptides
  • IDPs
  • Protein folding
  • Misfolding
  • Metadynamics
  • Replica-exchange molecular dynamics

Published Papers

This special issue is now open for submission.
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