Advanced Research in Molecular Modeling of Protein Structure and Functions
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 20 June 2024 | Viewed by 635
Special Issue Editor
2. Bach Institute of Biochemistry, Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences, Moscow, Russia
Interests: molecular modeling; computational and quantum chemistry; enzymatic reactions; photochemistry; QM/MM
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Recent developments in computer technologies and methods have made molecular modeling a powerful tool for studying processes in huge systems including biomolecular ones. GPU-accelerated molecular dynamics can operate with simulation times of microseconds that allows rare processes to be tracked. Quantum chemical calculations on both CPU and GPU can now deal with the systems of hundreds of atoms and 1000–2000 basis functions. This gives the opportunity to deepen the understanding of the reaction mechanisms in the active sites of enzymes and photoreceptor proteins as well as large conformational rearrangements of protein structures and the formation of protein complexes with low molecular weight inhibitors or macromolecular compounds. This Special Issue covers both topics related to the development of molecular modeling methods and their applications to biomolecular systems. We mostly focus on molecular dynamics and QM/MM, but related studies are also highly encouraged.
Dr. Maria Khrenova
Guest Editor
Manuscript Submission Information
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Keywords
- molecular modeling
- QM/MM
- molecular dynamics
- DFT
- enzymatic reactions
- photoreceptor proteins
- fluorescent proteins
- substrate specificity
- inhibition
