Frontiers in Computational Chemistry: Volume 2
Computer Applications for Drug Design and Biomolecular Systems

The latest advances in computational chemistry, featuring a collection of articles covering topics such as antibacterial drug discovery, high throughput screening, computational biochemistry with deMon2k, lipid bilayer analysis, and more

Zaheer Ul-Haq (Author), Jeffry D. Madura (Author)

9781608059799, Elsevier Science

Paperback / softback, published 25 November 2015

444 pages
23.5 x 19 x 2.8 cm, 0.88 kg

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 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more.

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)

Subject Areas: Quantum & theoretical chemistry [PNRP], Analytical chemistry [PNF], Pharmacology [MMG]