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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 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.
The Use of Dedicated Processors to Accelerate the Identification of Novel Antibacterial Peptides
Computational Chemistry for Photosensitizer Design and Investigation of DNA Damage
How to Judge Predictive Quality of Classification and Regression Based QSAR Models?
Density Functional Studies of Bis-alkylating Nitrogen Mustards
From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods
Structural and Vibrational Investigation on a Benzoxazin Derivative with Potential Antibacterial Activity
First Principles Computational Biochemistry with deMon2k
Recent Advances in Computational Simulations of Lipid Bilayer Based Molecular Systems
Data Quality Assurance and Statistical Analysis of High Throughput Screenings for Drug Discovery