Editors: Zaheer Ul-Haq, Jeffry D. Madura

Frontiers in Computational Chemistry

Volume 2

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: 978-1-60805-979-9 (Print)
ISBN: 978-1-60805-978-2 (Online)
Year of Publication: 2015
DOI: 10.2174/97816080597821150201


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 Second volume of this series features nine different articles covering topics such as antibacterial drug discovery, high throughput screening, computational biochemistry with deMon2k, lipid bilayer analysis and much more.

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


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

- Pp. iii-v (3)
Zaheer Ul-Haq, Jeffry D. Madura
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The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides

- Pp. 3-26 (24)
Gabriel del Rio, Miguel Arias-Estrada, Carlos Polanco González
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Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage

- Pp. 27-70 (44)
Kazutaka Hirakawa
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How to Judge Predictive Quality of Classification and Regression Based QSAR Models?

- Pp. 71-120 (50)
Kunal Roy, Supratik Kar
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Density Functional Studies of Bis-alkylating Nitrogen Mustards

- Pp. 121-186 (66)
Pradip Kr. Bhattacharyya, Sourab Sinha, Nabajit Sarmah, Bhabesh Chandra Deka
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From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods

- Pp. 187-249 (63)
Rafik Karaman
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Structural and Vibrational Investigation on a Benzoxazin Derivative with Potential Antibacterial Activity

- Pp. 250-280 (31)
María V. Castillo, Elida Romano, Ana B. Raschi, Silvia A. Brandán
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First Principles Computational Biochemistry with deMon2k

- Pp. 281-325 (45)
A. Alvarez-Ibarra, P. Calaminici, A. Goursot, C. Z. Gómez-Castro, R. Grande-Aztatzi, T. Mineva, D. R. Salahub, J. M. Vásquez-Pérez, A. Vela, B. Zuniga-Gutierrez, A. M. Köster
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Recent Advances in Computational Simulations of Lipid Bilayer Based Molecular Systems

- Pp. 326-388 (63)
R. Galeazzi, E. Laudadio, L. Massaccesi
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Data Quality Assurance and Statistical Analysis of High Throughput Screenings for Drug Discovery

- Pp. 389-425 (37)
Yang Zhong, Zuojun Guo, Jianwei Che
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Subject Index

- Pp. 426-431 (6)
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.