Special Issue "Computational, Structural and Spectroscopic Studies of Enzyme Mechanisms, Inhibition and Dynamics"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (30 October 2013)
Dr. Christo Z. Christov
Senior Lecturer in Computational Biochemistry Department of Applied Sciences, Faculty of Health and Life Sciences, Northumbria University Ellison Building, Newcastle-upon-Tyne, NE1 8ST, UK
Phone: ++44 191 243 7964
Fax: ++44 191 227 3519
Interests: computational biomolecular science; enzyme mechanisms; protein conformational dynamics; biomolecular spectroscopy; combined quantum mechanical and molecular mechanical methods (QM/MM); quantum chemistry; molecular dynamics; protein-ligands interactions; bioinorganic electronic structure and mechanisms
Enzymes are in the center of biochemical processes. They catalyze largest part of all chemical reactions in the living organisms (from viruses to human) and are characterized by unique capabilities to accelerate the reaction rates and to catalyze specific or very selective number of chemical transformations. Not surprisingly the enzymes received massive application in biomedicine, pharmacy, biotechnological and chemical industry.
The current progress in understanding enzymes underlines the new perspective of their applications and utilization in important areas for us. There is vastly growing amount of novel structures, spectroscopic data about intermediates, novel inhibitors synthesized and even enzymes with novel functions engineered.
The current thematic issue of International Journal of Molecular Sciences titled “Computational, Structural and Spectroscopic Studies of Enzyme Mechanisms, Inhibition and Dynamics” is focused on high quality studies by broad range of experimental and computational methods. Contributions focused on integrated modelling/experimental or combination between different experimental methods and the multilevel applications of computational methods are very welcome as well. Highly valued will be combined fundamental and innovative contributions focused on the applications of the enzyme mechanisms and in the all areas with impact for the society: industry, health, food etc. Finally we would like to support strengthen, develop, demonstrate and facilitate the independence of thinking, creativity, initiative of researchers at all levels.
Dr. Christo Z. Christov
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed Open Access monthly journal published by MDPI.
- enzyme mechanisms
- computational modeling
- qm / mm
- molecular dynamics
- enzyme spectroscopy
- quantum mechanics
- enzyme inhibition
- enzyme crystallography
Article: Molecular Dynamics Simulation of Tryptophan Hydroxylase-1: Binding Modes and Free Energy Analysis to Phenylalanine Derivative Inhibitors
Int. J. Mol. Sci. 2013, 14(5), 9947-9962; doi:10.3390/ijms14059947
Received: 28 March 2013; in revised form: 27 April 2013 / Accepted: 6 May 2013 / Published: 10 May 2013| Download PDF Full-text (837 KB) | Download XML Full-text | Supplementary Files
Article: Design, Synthesis, Biological Activity and Molecular Dynamics Studies of Specific Protein Tyrosine Phosphatase 1B Inhibitors over SHP-2
Int. J. Mol. Sci. 2013, 14(6), 12661-12674; doi:10.3390/ijms140612661
Received: 15 April 2013; in revised form: 2 June 2013 / Accepted: 3 June 2013 / Published: 17 June 2013| Download PDF Full-text (410 KB) | Download XML Full-text | Supplementary Files
Article: Oximes: Inhibitors of Human Recombinant Acetylcholinesterase. A Structure-Activity Relationship (SAR) Study
Int. J. Mol. Sci. 2013, 14(8), 16882-16900; doi:10.3390/ijms140816882
Received: 8 May 2013; in revised form: 1 August 2013 / Accepted: 2 August 2013 / Published: 16 August 2013| Download PDF Full-text (1448 KB) | Download XML Full-text
Article: Small Molecule Binding, Docking, and Characterization of the Interaction between Pth1 and Peptidyl-tRNA
Int. J. Mol. Sci. 2013, 14(11), 22741-22752; doi:10.3390/ijms141122741
Received: 9 October 2013; in revised form: 31 October 2013 / Accepted: 12 November 2013 / Published: 19 November 2013| Download PDF Full-text (785 KB)
Last update: 7 May 2013