Quantum Mechanics in Drug Discovery by Alexander Heifetz 9781071602812 1071602810

Quantum Mechanics in Drug Discovery Alexander Heifetz – Ebook Instant Download/Delivery ISBN(s): 9781071602812,1071602810

Product details:

• ISBN 10: 1071602810
• ISBN 13: 9781071602812
• Author:Alexander Heifetz

This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls.

Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resourcefor structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

Table contents:

Current and Future Challenges in Modern Drug Discovery
QM Implementation in Drug Design: Does It Really Help?
Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method
Analyzing Interactions with the Fragment Molecular Orbital Method
Geometry Optimization, Transition State Search, and Reaction Path Mapping Accomplished with the Fragment Molecular Orbital Method
Taking Water into Account with the Fragment Molecular Orbital Method
Computational Methods for Biochemical Simulations Implemented in GAMESS
Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods
Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Characterizing Rhodopsin-Arrestin Interactions with the Fragment Molecular Orbital (FMO) Method
Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method
Conformational Searching with Quantum Mechanics
User-Friendly Quantum Mechanics: Applications for Drug Discovery
Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization
Molecular Docking Using Quantum Mechanical-Based Methods
QM Calculations in ADMET Prediction
Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations

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