Advance in Computational Protein Structural Biology
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: closed (31 December 2022) | Viewed by 2102
Special Issue Editor
Special Issue Information
Dear Colleagues,
One of the most fruitful combinations of experimental and computational methods is that of nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations, which has been successfully applied to obtain molecular information in many research areas, ranging from materials to biological systems.
Both NMR and MD simulations are used to study molecular structures, dynamics, and protein interactions at the atomic level. NMR is unique in its ability to provide information on three-dimensional structures as well as on the amplitude and rate of structure variations at the atomic level. MD has the unique ability to correlate different molecular states and mechanisms in time. When combined, these two techniques are highly complementary and allow for the comprehensive characterization of both structural and dynamical processes in protein complexes and interactions, which is critical for fully understanding the mechanisms behind many biological processes.
This Special Issue is focused on the symbiosis of these two techniques, used to understand, in detail, the key molecular mechanisms that cause infectious or transmissible diseases, the impact of computational structural biology on protein structure prediction methods, macromolecular functions and protein designs, and key methods in drug discovery.
Dr. Torsten Herrmann
Guest Editor
Manuscript Submission Information
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Keywords
- NMR spectroscopy
- molecular dynamics simulation
- infectious diseases
- molecular architecture
- protein dynamics
- protein interactions
- integrative structural biology
- molecular modeling
- protein structure prediction
