مرزهای شیمی محاسباتی. جلد ۲

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.

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.

• Brings together a wide range of research into a single collection to help researchers keep up with new methods
• Uniquely focuses on computational chemistry approaches that can accelerate drug design
• Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics

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. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics Cover 1 Half Title 2 Frontiers in Computational Chemistry (Volume 2) 3 Copyright 4 Contenrs 5 Preface 6 List of Contributors 8 1. The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides 11 2. Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage 35 3. How to Judge Predictive Quality of Classification and Regression Based QSAR Models? 79 4. Density Functional Studies of Bis-alkylating Nitrogen Mustards 129 5. From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods 195 6. Structural and Vibrational Investigation on a Benzoxazin Derivative with Potential Antibacterial Activity 258 7. First Principles Computational Biochemistry with deMon2k 289 8. Recent Advances in Computational Simulations of Lipid Bilayer Based Molecular Systems 334 9. Data Quality Assurance and Statistical Analysis of High Throughput Screenings for Drug Discovery 397 Subject Index 434 Cover back 440