Advances in Modelling and Simulations of Anionic Molecules

Dear Colleagues,

Negatively charged or anionic molecules are found in numerous species and play an important role in various biological functions. The basic unit of life, DNA, is negatively charged due to the presence of a phosphate–sugar backbone, thus rendering DNA less vulnerable to nucleophilic attack, imparting a stable structure, and allowing histones to join DNA and exert their key regulating functions. Other examples include phosphorylation of serine and threonine residues, a major post-translational modification (PTMs) found in the 21,000 proteins encoded by the human genome. These PTMs play an important role in most cellular processes, such as protein synthesis, cell division, signal transduction, cell growth, development, and ageing. Phosphorylation and sulphation present on carbohydrate moieties of glycoproteins and proteoglycans such as glycosaminoglycans also cause different biological responses. As promising biomolecule carriers, negatively charged nanoparticles have a stronger interaction with zwitterionic membranes (vesicles or liposomes). Negative charge can affect the secondary structure, solubility in lipids, and aggregation of biomolecules. Despite electrostatic issues with the charges, molecular modelling techniques like docking and molecular dynamics have become a powerful tool in the identification and characterization of the structure–activity relationship of these anionic molecules in recent years.

This Special Issue of the International Journal of Molecular Sciences will discuss and offer recent advances into modelling and simulations to decipher the structure, function, interactions, and mechanisms of all types of negatively charged molecules, such as sulphated glycosaminoglycans, glucuronides, nucleotide molecules like DNA and RNA, negatively charged lipids and nanoparticles, and phosphorylated proteins. Manuscripts such as short communications, original research papers, and reviews from researchers in these fields are welcome to provide an overview of the newest findings and the future of modelling of anionic molecules.

Dr. Neha S. Gandhi
Dr. Pramod Nair
Dr. Zak Hughes
Guest Editors

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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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