Special Issue "Biomolecular Simulations"
Deadline for manuscript submissions: closed (1 March 2017)
Prof. Roberta Galeazzi
Universita Politecnica delle Marche, Dipartimento di Scienze della Vita e dell'Ambiente, Ancona, Italy
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Interests: computer aided drug design; molecular dynamics simulation of membrane receptors and lipid bilayers; rational drug design; bacterial efflux pumps' inhibitors; computational design of novel nanovectors for drug delivery
Over the past few decades, the field of molecular simulations has evolved from picosecond studies of single macromolecules (mostly proteins) in vacuum to studies of complex, structurally heterogeneous biological systems consisting of millions of atoms. The simulation time scales have been extended up to milliseconds, and even to seconds. As a consequence, biomolecular modeling has increased its potentiality, and such simulations are now a fundamental discipline in many research fields, covering the areas of biochemistry, molecular biology, medicinal chemistry, and biophysics.
In this Special Issue of Molecules, expert researchers are invited to present original papers that consider any advances in “Biomolecular Simulations”. Special emphasis is placed on simulations of proteins, lipids and nucleic acids. Select topics covered are: Protein folding and unfolding, Protein–Protein and Protein–DNA associations; membrane transporters and macromolecular targets in cancer, membrane transporters and antimicrobial resistance, membrane receptors structure and drug design; and lipid bilayer structure and function. Application studies should illustrate many of the methods commonly used in molecular modeling of biological systems, including methods for electronic structure calculations, and classical and coarse-grained molecular dynamics simulations are welcome. Submissions of manuscripts from various fields of research are strongly encouraged.
Prof. Dr. Roberta Galeazzi
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. Molecules 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.
- membrane receptor structure and dynamics
- protein structures, properties and functionalities
- protein–receptor interactions
- protein folding
- molecular dynamics simulation (atomistic and coarse grained)
- lipid bilayers structure and properties
- membrane transport
- drug design targeting key macromolecules in cancer