Molecular dynamic simulations are used for drug design
This special issue belongs to
|Research & Reviews: A Journal of Bioinformatics|
Deadline for Manuscript Submission
|March 31st, 2023|
Deadline for Publication
|April 15, 2023|
Special Issue Description
Molecular dynamics (MD) is a computational tool for simulating molecular system motions. The method necessitates an interaction potential from which interatomic forces can be calculated, as well as equations of motion that govern the system's dynamics.
MD simulations take a sample of the configuration space and generate a trajectory that tracks molecular movements over time.
MD simulations, which were initially developed to study liquid-state properties, are now routinely applied to macromolecular systems of biological and pharmaceutical interest.
Applications include the refinement of experimentally determined structures, conformational analysis, protein homology modeling, atomic-level elucidation of biochemical, biophysical mechanisms, biomolecular complex docking, and a variety of approaches for calculating free energy changes. The majority of these tasks are important in structure-based drug design.
*Molecular simulation *Molecular dynamics *Docking *Protein homology *Drug design
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