Heifetz Quantum Mechanics Applications in Drug Design

Erscheinungsjahr 2026
ISBN: 978-1-0716-5420-0
Verlag: Springer US
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 352 Seiten

Reihe: Methods in Molecular Biology

This volume explores the practical application of quantum mechanical (QM) methods in modern drug design. Its chapters cover methodological developments, integration with molecular dynamics and artificial intelligence, applications to diverse target classes and modalities, and perspectives on automation and high-throughput deployment. The book is intended for a broad readership, including computational and medicinal chemists, structural biologists, pharmacologists, and researchers working at the interface of physics, chemistry, and drug design. Written for the highly successful series, the chapters provide the detailed guidance necessary for successful implementation of these techniques.

Expansive and cutting-edge, serves as both an authoritative reference and a practical guide for scientists seeking to harness quantum mechanical methods to accelerate and improve the design of new therapeutics.

Zielgruppe

Professional/practitioner

Autoren/Hrsg.

Heifetz, Alexander

Inhaltsverzeichnis

Visualization of Properties in the Fragment Molecular Orbital Method Using Facio.- Perspectives on Hybridizing Quantum Mechanics and Artificial Intelligence for Drug Design.- Applications of Integrated Molecular Dynamics and Fragment Molecular Orbital (MD+FMO) Calculations in Drug Discovery and Structural Biology.- Advancing Medicinal Chemistry Through FMO: Sygnature's Platform.- Protein-Protein Interactions with the Fragment Molecular Orbital Method.- Beyond Small Molecules: Applying Fragment Molecular Orbital Sygnature Platform (FMO-SP) to Emerging Modalities.- Exploring Nucleic Acid Structure and Function with Molecular Dynamics and Fragment Molecular Orbital Methods.- Protein-Protein Interactions Analyzed by the Fragment Molecular Orbital Method.- Untangling the Complexity of Binding Across Biomolecular Interfaces with Interaction Network Models.- Hidden Interactions: Quantum Perspectives in Drug Design.- Quantum Chemistry in Drug Design: Applications, Challenges, and the Need for Speed.- Drug Censorship at Scale: The Practicalities of Automation and Parallelism for Fragment Molecular Orbital (FMO) in GAMESS.- Quantum Methods in Drug Discovery: An Introduction to the Theoceptor (Theoretical Receptor) Approach.- Quantum-Driven High-Throughput Docking: Advances in Molecular Scoring and Drug Discovery.- Integration of GPCR Modeling with QM for Drug Design: Academic and Industry Collaboration.- HessFit: Deriving Molecule Specific Force Fields from Quantum Mechanical Hessians.- Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD): Current Status and Challenges.- How Can QM Methods Be Used to Guide Synthesis Planning in Drug Discovery?.- Fragment Molecular Orbital Drug Design Consortium (FMODD): Bridging Academia and Industry Through Prospective FMO-Driven Drug Design.- Integrating AI-Based Protein Modeling and Fragment Molecular Orbital Analysis for Structure-Based Drug Design.