Special Issue "Computational Enzymology: Understanding the Properties, Dynamics, and Reactivity of Enzymes"
Deadline for manuscript submissions: closed (31 October 2019) | Viewed by 14949
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
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Enzymes are essential to a vast array of physiological processes critical to the proper functioning and sustainability of cells and organisms. As a result, acomplete understanding of the properties and chemistry of enzymes has long been a goal of researchers. In addition, however, such investigations have the potential to provide: (i) new insights into the underlying fundamental chemical principles involved; (ii) health and medical benefits through elucidating the chemical basis of diseases or therapeutic drug development; as well as (iii) industrially-relevant breakthroughs (e.g., new catalysts).Ongoing developments of new and more powerful computational methods has made computational enzymology an essential tool in our efforts to obtain a complete understanding of enzymes. It can now reliably and accurately model and predict properties and reactions from the atomic to the macroscopic level, at or beyond the limits of experiment. This Special Issue aims to highlight and showcase the ways in which computational enzymology can be applied and used to answer important (bio)chemical questions and challenges.
Dr. James W. Gauld
Manuscript Submission Information
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- Molecular Dynamics