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Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.
Sommario
1. Computational Strategies to Incorporate GPCR Complexity in Drug Design (Maria Marti-Solano, Agnieszka A. Kaczor, Ramon Guixà-González and Jana Selent)
2. Knowledge-Based Drug Repurposing: A Rational Approach Towards the Identification of Novel Medical Applications of Known Drugs (Carolina L. Bellera, Mauricio E. Di Ianni, María L. Sbaraglini, Eduardo A. Castro, Luis E. Bruno-Blanch and Alan Talevi)
3. Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions (Irene Maffucci and Alessandro Contini)
4. Recent Advances in the Discovery and Development of Protein- Protein Interaction Modulators by Virtual Screening (Dik-Lung Ma, Li-Juan Liu, Sheng Lin, Modi Wang, Daniel Shiu-Hin Chan and Chung-Hang Leung)
5. Computational Design of Biological Systems: From Systems to Synthetic Biology (Milsee Mol and Shailza Singh)
6. Considering the Medium when Studying Biologically Active Molecules: Motivation, Options and Challenges (Liliana Mammino and Mwadham M. Kabanda)
7. A Novel Coarse-Grained Description of Protein Structure and Folding by UNRES Force Field and Discrete Nonlinear Schrödinger Equation (Adam Liwo, Antti Niemi, Xubiao Peng and Adam K. Sieradzan)
8. Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets (Michele Cascella, Matteo Dal Peraro and Marco De Vivo)
Info autore
Dr. Zaheer Ul-Haq is heading a computational chemistry group at the Dr. Panjwani Center for Molecular Medicine and Drug research (PCMD), University of Karachi. He obtained his PhD under the supervision of Prof. Atta-ur-Rahman and completed his post-doctoral studies in computational chemistry with Prof. Bernd M. Rode in Innsbruck, Austria. He is a recipient of the Fulbright and Humboldt Fellowship from USA and Germany, respectively. Dr. Zaheer also received a Gold medal in Chemistry from the Pakistan Science Foundation. He has published 80+ research articles in international journals. His research interests include designing new bio-active compounds using in silico tools, generation and screening of large commercially available compounds, and Molecular Dynamics (MD) simulation of bio-molecules. He is currently serving as an editorial board member of Journal of Molecular Graphics and Modelling.
