Editors: Zaheer Ul-Haq, Jeffry D. Madura

Frontiers in Computational Chemistry

Volume 3

eBook: US $165 Special Offer (PDF + Printed Copy): US $280
Printed Copy: US $198
Library License: US $660
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-1-68108-168-7 (Print)
ISBN: 978-1-68108-167-0 (Online)
Year of Publication: 2017
DOI: 10.2174/97816810816701170301


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 third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.


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

- Pp. iii-iv (2)
Zaheer Ul Haq, Jeffry D. Madura
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In Silico Approaches for Drug Discovery and Development

- Pp. 3-74 (72)
Thomas Leonard Joseph, Vigneshwaran Namasivayam, Vasanthanathan Poongavanam, Srinivasaraghavan Kannan
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Computational Chemistry Assisted Design and Screening of Ligand-Solvent Systems for Metal Ion Separation

- Pp. 75-184 (110)
Sk. Musharaf Ali, Anil Boda, Ashish Kumar Singha Deb, Pooja Sahu, Kalsanka Trivikram Shenoy
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Molecular Mechanisms of Cellular Transport, Resistance and Cytotoxic Side Effects of Platinum and Adjuvant Anti-cancer Drugs – A Molecular Orbital Study

- Pp. 185-259 (75)
Clifford W. Fong
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Elucidating Allosteric Communications in Proteins via Computational Methods

- Pp. 260-309 (50)
Burak Alakent, Z. Nevin Gerek Ince
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Information-Theoretic Representation of the Chemical Space of Many Electron Systems

- Pp. 310-353 (44)
R.O. Esquivel, S. López-Rosa, M. Molina-Espíritu, C. Soriano-Correa, J.C. Angulo, J.S. Dehesa
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Subject Index

- Pp. 354-360 (7)
Zaheer Ul Haq, Jeffry D. Madura
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.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.