Computational Approaches to Macromolecular Structure and Dynamics
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (15 August 2022) | Viewed by 208
Special Issue Editor
Interests: Bioactive Small Molecules; Rational drug design; Macromolecular Structure, Function and Dynamics; Single molecule methods; Computational Chemistry; Protein modeling and simulation
Special Issue Information
Dear Colleagues,
A rapid evolution of computational approaches aimed at discovering basic principles and mechanisms of structure–function relations of macromolecular systems is being supported by enabling access to ever more powerful computational platforms. These exciting developments are enabling current efforts to understand in detail the role of macromolecular cell components in normal physiological processes as well as in various disease-conditioned states. By modeling the dynamics of biomolecules and their interactions under increasingly realistic conditions that match experiments in vitro and in cellulo in sufficiently long trajectories to reflect functional events, simulation results have also triggered the design and implementation of ever more incisive new methods of analysis.
The aim of this Special Issue is to bring together valuable examples and illustrations of such new methodology and of implementations that have uncovered states, properties, and mechanisms that give rise to a better understanding of cells, organs, and organisms under various conditions.
Both big-picture developments and detailed findings are of interest, covering the great variety of processes and events underlying the functions of the macromolecular systems, their interactions, and the effects of various ligands, mutations, and post-translational modifications.
Prof. Dr. Harel Weinstein
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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Keywords
- computational approaches for discovery of molecular mechanisms
- structure–function of macromolecular systems
- methods and conditions matching in vitro and in cellulo experiments
- new methods for trajectory analysis
- macromolecular system interactions
- effects of ligands and mutations
- posttranslational modifications affecting function
- biomimetic design
- structure prediction
- structure refinement
- protein–membrane interactions
- membrane structure and function
- multiscale approaches
- assembly and dynamics of giant macromolecular systems
