Frontiers in Computational Chemistry: Volume 1

Frontiers in Computational Chemistry: Volume 1

Computer Applications for Drug Design and Biomolecular Systems

1st Edition - November 11, 2015

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  • Authors: Zaheer Ul-Haq, Jeffry Madura
  • eBook ISBN: 9781608058648
  • Paperback ISBN: 9781608058655

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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.

Key Features

  • Brings together a wide range of research into a single collection to help researchers keep up with new methods
  • Uniquely focuses on computational chemistry approaches that can accelerate drug design
  • Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data


professionals and students in experimental and computational chemistry, biochemistry, biophysics, and computer science studying drug design methods

Table of Contents

  • 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)

Product details

  • No. of pages: 362
  • Language: English
  • Copyright: © Bentham Science Publishers 2015
  • Published: November 11, 2015
  • Imprint: Bentham Science Publishers
  • eBook ISBN: 9781608058648
  • Paperback ISBN: 9781608058655

About the Authors

Zaheer Ul-Haq

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.

Affiliations and Expertise

University of Karachi, Pakistan

Jeffry Madura

Jeffry is the Lambert F. Minucci Endowed Chair in Engineering and Computational Sciences and Professor in the Department of Chemistry and Biochemistry at Duquesne University. He earned a B.A. from Thiel College, a PhD in Physical Chemistry from Purdue University, and was a postdoctoral fellow at the University of Houston. His research interests include the development and application of biomolecular simulation software, the study of neurotransmitter transporters, the electronic structure of solid-state materials, and the thermoresponsive behavior of smart polymers. He has published 100+ peer-reviewed papers in physical chemistry and received over $6M in external research funding. He was a recipient of a Dreyfus Teacher-Scholar Award, was the chair of the ACS COMP Division, and is an ACS Fellow. Dr. Madura received the 2014 ACS Pittsburgh Local Section Award. He is a co-author to the textbook titled General Chemistry: Principles and Modern Applications as well as a co-author to a physical chemistry solutions manual. He received the Bayer School of Natural and Environmental Sciences and the Duquesne University Presidential Award for Excellence in Scholarship in 2007, and the Bayer School of Natural and Environmental Sciences Award for Excellence in Service in 2004. He is currently a co-editor of the Journal of Molecular Graphics and Modelling.

Affiliations and Expertise

Duquesne University, Pittsburgh, PA, USA

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