Editors: Zaheer Ul-Haq, Jeffry D. Madura

Frontiers in Computational Chemistry

Volume 1

eBook: US $165 Special Offer (PDF + Printed Copy): US $247
Printed Copy: US $165
Library License: US $660
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-1-60805-865-5 (Print)
ISBN: 978-1-60805-864-8 (Online)
Year of Publication: 2015
DOI: 10.2174/97816080586481150101


Computational chemistry is a very diverse field spanning from the development and application of linear free energy relationships (QSAR, QSPR), to electronic structure calculations, molecular dynamics simulations, and to solving coupled differential equations (e.g. drug metabolism). Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: 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.

The first volume this eBook series brings together eight different articles detailing the application of computational methods towards drug design.

Indexed in: Book Citation Index, Science Edition, BIOSIS Previews, EBSCO.


- Pp. i-ii (2)
Zaheer-ul-Haq, J. D. Madura
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List of Contributors

- Pp. iii-v (3)
Zaheer-ul-Haq, J. D. Madura
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Computational Strategies to Incorporate GPCR Complexity in Drug Design

- Pp. 3-43 (41)
Maria Marti-Solano, Agnieszka A. Kaczor, Ramon Guixà-González, Jana Selent
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Knowledge-Based Drug Repurposing: A Rational Approach Towards the Identification of Novel Medical Applications of Known Drugs

- Pp. 44-81 (38)
Carolina L. Bellera, Mauricio E. Di Ianni, María L. Sbaraglini, Eduardo A. Castro, Luis E. Bruno-Blanch, Alan Talevi
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Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions

- Pp. 82-120 (39)
Irene Maffucci, Alessandro Contini
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Recent Advances in the Discovery and Development of Protein- Protein Interaction Modulators by Virtual Screening

- Pp. 121-157 (37)
Dik-Lung Ma, Li-Juan Liu, Sheng Lin, Modi Wang, Daniel Shiu-Hin Chan, Chung-Hang Leung
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Computational Design of Biological Systems: From Systems to Synthetic Biology

- Pp. 158-196 (39)
Milsee Mol, Shailza Singh
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Considering the Medium when Studying Biologically Active Molecules: Motivation, Options and Challenges

- Pp. 197-256 (60)
Liliana Mammino, Mwadham M. Kabanda
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A Novel Coarse-Grained Description of Protein Structure and Folding by UNRES Force Field and Discrete Nonlinear Schrödinger Equation

- Pp. 257-289 (33)
Adam Liwo, Antti Niemi, Xubiao Peng, Adam K. Sieradzan
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Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets

- Pp. 290-343 (54)
Michele Cascella, Matteo Dal Peraro, Marco De Vivo
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Subject Index

- Pp. 344-350 (7)
Zaheer-ul-Haq, J. D. Madura
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.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.