Frontiers in Computational Chemistry Volume 2 Computer Applications for Drug Design and Biomolecular Systems 1st Edition by Zaheer Ul Haq, Jeffry D Madura ISBN 1608059790 9781608059799
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Frontiers in Computational Chemistry Volume 2 Computer Applications for Drug Design and Biomolecular Systems 1st Edition by Zaheer Ul-Haq, Jeffry D. Madura – Ebook PDF Instant Download/Delivery: 1608059790, 9781608059799
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Product details:
ISBN 10: 1608059790
ISBN 13: 9781608059799
Author: Zaheer Ul-Haq, Jeffry D. Madura
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.
Table of contents:
Front Matter
Copyright
Preface
List of Contributors
Chapter 1. The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides – Gabriel del Rio, Miguel Arias-Estrada, Carlos Polanco González
Chapter 2. Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage – Kazutaka Hirakawa
Chapter 3. How to Judge Predictive Quality of Classification and Regression Based QSAR Models? – Kunal Roy, Supratik Kar
Chapter 4. Density Functional Studies of Bis-alkylating Nitrogen Mustards – Pradip Kr. Bhattacharyya, Sourab Sinha, Bhabesh Chandra Deka
Chapter 5. From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods – Rafik Karaman
Chapter 6. Structural and Vibrational Investigation on a Benzoxazin Derivative with Potential Antibacterial Activity – María V. Castillo, Elida Romano, Silvia A. Brandán
Chapter 7. First Principles Computational Biochemistry with deMon2k – A. Alvarez-Ibarra, P. Calaminici, A.M. Köster
Chapter 8. Recent Advances in Computational Simulations of Lipid Bilayer Based Molecular Systems – R. Galeazzi, E. Laudadio, L. Massaccesi
Chapter 9. Data Quality Assurance and Statistical Analysis of High Throughput Screenings for Drug Discovery – Yang Zhong, Zuojun Guo, Jianwei Che
Subject Index
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Tags: Zaheer Ul Haq, Jeffry D Madura, Frontiers, Computational Chemistry, Volume 2, Computer Applications, Drug Design, Biomolecular Systems