Free Energy and Entropy Changes in Macromolecular Systems from Molecular Dynamics Simulations
A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Entropy and Biology".
Deadline for manuscript submissions: closed (5 November 2021) | Viewed by 432
Special Issue Editor
Interests: coarse-grained models; molecular dynamics; quantum chemistry; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Collogues,
The complexity of biological systems is enormous, but nowadays the properties of large systems can be investigated with various computer simulation techniques based on classical and/or quantum molecular mechanics. One of the most difficult and important problems in the field is estimation of the affinity of macromolecules forming macromolecular complexes as well as affinities of small molecules (possible inhibitors) towards macromolecules (proteins or nucleic acids). The latter process is especially important because of its possible practical applications in the drug design process.
The association of a ligand–receptor system is governed by the free energy change of the investigated process, usually performed in isothermal–isobaric conditions. The complexation depends on delicate balance between enthalpy change, which usually favors the association process and entropy change, which usually opposes the complexation. The entropy change of the ligand–receptor system can be divided into several contributions. Estimation of configurational entropy change of solute and solvent is particularly challenging and important task.
This Special Issue serves as a platform for presentation of new and improved techniques developed for estimation free energy changes in macromolecular systems with particular stress placed on the estimation of its entropic process. Applications of already established free energy and entropy estimation techniques to interesting biological systems also fall within the scope of this Special Issue. Original research papers, reviews/perspectives and short communications covering theory and applications are also welcome.
Dr. Maciej Maciejczyk
Guest Editor
Manuscript Submission Information
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Keywords
- free energy
- macromolecular systems
- binding affinity
- ligand–receptor systems
- conformational entropy
- molecular dynamics simulations
- quantum-classical simulations
- quantum chemistry
- drug design
