Frontiers in Computational Chemistry Volume 1 Computer Applications for Drug Design and Biomolecular Systems 1st Edition by Zaheer Ul Haq, Jeffry Madura 9781608058655 1608058654

Frontiers in Computational Chemistry Volume 1 Computer Applications for Drug Design and Biomolecular Systems 1st Edition by Zaheer Ul Haq, Jeffry Madura  – Ebook PDF Instant Download/Delivery: 9781608058655, 1608058654
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ISBN 10: 1608058654 
ISBN 13: 9781608058655
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 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, 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, with particular focus on the integration of computational methods with experimental data

Frontiers in Computational Chemistry Volume 1 Computer Applications for Drug Design and Biomolecular Systems 1st Table of contents:

Chapter 1: Computational Strategies to Incorporate GPCR Complexity in Drug Design
Abstract:
1 Introduction
2 Ligand-Based Approaches to Explore GPCR Complexity
3 Structure-Based Methods for the Study of GPCRs
4 Computational GPCR Drug Discovery: Challenges and Conclusions
Aknowledgements
Conflict of Interest

Chapter 2: Knowledge-Based Drug Repurposing: A Rational Approach Towards the Identification of Novel Medical Applications of Known Drugs
Abstract:
Introduction
Bioinformatics and Drug Repurposing
Cheminformatic-Based Drug Repositioning
Literature-Based Drug Repositioning
Network-Based Drug Repositioning
Computer Aided Drug Repurposing for Rare/Orphan and Neglected Diseases
Valuable Publicly Available Resources for in Silico Repositioning Campaigns
Conclusion
Aknowledgements
Conflict of Interest

Chapter 3: Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
Abstract:
Introduction
1 Tuning the Parameters Specific to MM-PBSA
2 Tuning the Parameters Specific to MM-GBSA
3 MM-PBSA vs MM-GBSA
4 Tuning Parameters Common to PB and GB
5 Acting on the Non-Polar Solvation Term
Concluding Remarks
Acknowledgements
Conflict of Interest

Chapter 4: Recent Advances in the Discovery and Development of Protein-Protein Interaction Modulators by Virtual Screening
Abstract:
Introduction
Challenges in Targeting Protein-Protein Interfaces
What is Virtual Screening?
Chemical Libraries for Virtual Screening
Pre-Treatment of Biomolecule and Ligand
Virtual Screening by Molecular Docking
Strategies for PPIM Discovery
Case Studies
Modulators of the Tumor Necrosis Factor Alpha (TNF-A) Interaction
Modulators of Protein-Protein Interactions of the Toll-Like Receptor (TLR) Signalling Pathway
Modulators of Stat3 Dimer Interactions
Modulators of the IFNA-IFN Receptor Interaction
Future Persepectives
Concluding Remarks
Acknowledgements
Conflict of Interest

Chapter 5: Computational Design of Biological Systems: From Systems to Synthetic Biology
Abstract:
Introduction
Sequencing to Bioinformatics to Computational Biology
A Brief Insight to Mathematical Modeling and Simulations [2, 3]
Bioinspired Synthetic Devices and their Modeling Insights
Medical Applications and Next Generation Therapeutics
Concluding Remarks
Acknowledgements
Conflict of Interest

Chapter 6: Considering the Medium when Studying Biologically Active Molecules: Motivation, Options and Challenges
Abstract:
Introduction
Solute-Solvent Interactions and their Effects
Models for the Study of Solute-Solvent Interactions
Studying a Biologically Active Molecule in Solution
Challenges for the Way Forward
Conclusion
Acknowledgements
Conflict of Interest

Chapter 7: A Novel Coarse-Grained Description of Protein Structure and Folding by UNRES Force Field and Discrete Nonlinear Schrödinger Equation
Abstract:
Introduction
Unres Force Field
Kink Description in Proteins
Applications of the Kink Model
Comparison of the Models
Energy Changes in Kink Formation
Changes in Side-Chain Orientation in Kink Formation
Concluding Remarks
Acknowledgements
Conflict of Interest

Chapter 8: Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets
Abstract:
1 Introduction
2 Methods in Computational Modelling
3 Enzymatic Catalysis
4 Antibiotic Resistance
5 MD and QM-MM Methods for Drug Design: The Case of the Enzyme FAAH
6 Perspectives
Acknowledgements
Conflict of Interest

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Tags: Zaheer Ul Haq, Jeffry Madura, Computational