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Frontiers in Computational Chemistry (Volume 7) offers a comprehensive overview of the latest advances in molecular modeling techniques for drug discovery and development. This book focuses on key computational approaches such as rational drug design, adsorption studies, quantum mechanical calculations, and molecular interactions in drug development. It provides insights into lead generation, optimization, and the creation of novel chemical entities targeting various biological mechanisms, including inflammation.The chapters explore modern computational tools and their applications, particularly in low—and middle-income countries (LMICs). The book is essential for researchers, academics, and professionals in computational chemistry, molecular modeling, and pharmaceutical sciences.Students and researchers.

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 sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design:- Computer-aided molecular design in computational chemistry- The role of ensemble conformational sampling using molecular docking and dynamics in drug discovery- Molecular dynamics applied to discover antiviral agents- Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria- Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research- Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance

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 fifth volume of this series features these six chapters:- Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases- Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases- Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System- Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target- Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry- Frontier Molecular Orbital Approach to the Cycloaddition Reactions

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 fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson's Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.

In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.