Quantum mechanics in drug discovery. ([2020])

• Record Type: Book
• Further Information: Note: Edited by Alexander Heifetz.
• Editors: Heifetz, Alexander
• 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 -- Underappreciated Chemical Interactions in Protein-Ligand Complexes -- 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 -- QM 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 -- What's Next for Quantum Mechanics in Structure-Based Drug Discovery?.
• Publisher Details: New York, NY : Humana Press
• Publication Date: 2020
• Extent: 1 online resource (1 PDF file (x, 360 pages)), illustrations (some color)
• Subjects: 615.19; Pharmaceutical technology; Bioinformatics; Quantum computers; Drug Discovery -- methods; Quantum Theory; Biomechanical Phenomena; Drug Design; Computer-Aided Design; Bioinformatics; Pharmaceutical technology; Quantum computers; Laboratory Manual
• Languages: English
• ISBNs: 9781071602829; 1071602829
• Related ISBNs: 9781071602812
• Notes: Note: Includes bibliographical references and index.; Note: Description based on online resource; title from PDF title page (viewed February 8, 2021).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.