Molecular Dynamics Simulation of Biomolecules
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 30 March 2025
Special Issue Editor
Interests: nanoscale simulations; computational chemistry; supramolecular self-assembly; drug design; ligand docking; GPCRs
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Biomolecules play a big role in serving life functions. They are essential in understanding how life functions at the basic molecular level, which can have macroscopic implications. Understanding how they function can help us not only understand disease mechanisms and potential novel therapeutics, but also design new materials and industrial processes that can be more environmentally friendly and efficient. While many experiments can describe and elucidate what we observe on the macroscopic level, it does not explain microscopic phenomena in atomistic or molecular detail. Therefore, molecular dynamics simulations can be a tool to supplement experiments to help us understand and elucidate biochemical reactions, processes, biomolecular properties, and supramolecular assemblies of biomolecules. Starting from quantum calculations and scaling up into hybrid quantum mechanics/molecular mechanics and classical molecular mechanics simulations, we would like to understand biochemical processes and biomaterial properties more adequately at the molecular level. Topics can include but are not limited to photosynthesis, carbohydrates, lipids, combustion, nucleic acids, protein synthesis, metabolite self-assembly, protein folding, metabolite self-assembly, inter-cellular signaling, and intra-celluar signaling.
Dr. Pavel Rehak
Guest Editor
Manuscript Submission Information
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Keywords
- molecular dynamics simulations
- biochemical processes
- biomaterial properties
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