Frontiers in Computational Chemistry

Volume: 2

Editor(s): Zaheer Ul-Haq and Jeffry D. Madura

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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 ...
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Preface  promotion: free to download

Pp. i-ii (2)

Zaheer Ul-Haq and Jeffry D. Madura



List of Contributors  promotion: free to download

Pp. iii-v (3)

Zaheer Ul-Haq and Jeffry D. Madura



The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides  Open Access Plus

Pp. 3-26 (24)

Gabriel del Rio, Miguel Arias-Estrada and Carlos Polanco González



Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage  Open Access Plus

Pp. 27-70 (44)

Kazutaka Hirakawa



Density Functional Studies of Bis-alkylating Nitrogen Mustards

Pp. 121-186 (66)

Pradip Kr. Bhattacharyya, Sourab Sinha, Nabajit Sarmah and Bhabesh Chandra Deka


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From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods  Open Access Plus

Pp. 187-249 (63)

Rafik Karaman



Structural and Vibrational Investigation on a Benzoxazin Derivative with Potential Antibacterial Activity

Pp. 250-280 (31)

María V. Castillo, Elida Romano, Ana B. Raschi and 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 and 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 and L. Massaccesi


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Subject Index  promotion: free to download

Pp. 426-431 (6)

Zaheer Ul-Haq and Jeffry D. Madura