The sixth volume of the series “Frontiers in Computational Chemistry´features these six different perspectives on the application of computational chemistry in rational drug design:
1. Computer-aided molecular design in computational chemistry
2. The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery
3. Molecular dynamics applied to discover antiviral agents
4. Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria
5. Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research
6. Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance
Audience: Postgraduate scholars and researchers involved in the field of biophysics, computational chemistry, and pharmaceutical research and development.
About the editor:
Dr. Zaheer Ul-Haq is directing the Computational Chemistry group at the Dr. Panjwani Center for Molecular Medicine and Drug research, University of Karachi. He obtained his PhD under the supervision of Prof. Atta-ur-Rahman and completed his post-doctoral studies with Prof. Bernd M. Rode in Innsbruck, Austria. He is a recipient of Fulbright and Humboldt Fellowship from USA and Germany, respectively. He has published over 100 research articles in top international journals of computational chemistry. His area of interest includes in silico screening and Molecular Dynamics simulation of bio-molecules. He is currently serving as editorial board member to the Journal of Molecular Graphics and Modelling, and Current Computer-Aided Drug Design.
Angela K. Wilson is John A. Hannah Distinguished Professor of Chemistry at Michigan State University. She has served as Director of the Division of Chemistry at the U.S. National Science Foundation, Associate Vice Provost for Faculty, Regents Professor, and Director of the Center for Advanced Scientific Computing and Modeling at the University of North Texas. She received a Ph.D. in chemical physics from the University of Minnesota. She is a Fellow of the American Chemical Society, American Physical Society, and American Association for the Advancement of Science, and is recipient of the Francis P. Garvan-John M. Olin Medal.
Keywords:
CAMD, Geometry Optimization, Molecular modeling, Ensemble Docking, COVID-19, Steered Dynamics, Molecular Mechanics, Antiviral Compounds, Perboranated Azines, Molecular Dynamic, Quantum Mechanics, Computer-Aided Drug Design, Molecular Toxicity, Isoprenoid Biosynthesis Enzyme, Symmetry-Adapted Perturbation Theory, Glycolytic, Pathway Enzymes, Molecular Docking, Plasmodium falciparum, Molecular Dynamics Simulations, Traditional Chinese medicine.
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