Quantum mechanics applications in drug design edited by Alexander Heifetz

Format:

Book

Contributor:

Heifetz, Alexander, editor.

Series:

Methods in molecular biology ; v. 3061.

Springer protocols (Series)

Methods in molecular biology 1940-6029 3061

Springer protocol

Language:

English

Subjects (All):

Drugs--Design.

Drugs.

Quantum chemistry.

Drug Design.

Medical Subjects:

Drug Design.

Physical Description:

1 online resource

Place of Publication:

New York, NY Humana Press [2026]

Summary:

"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 Methods in Molecular Biology series, the chapters provide the detailed guidance necessary for successful implementation of these techniques"-- Springer Nature Link

Contents:

Visualization of properties in the fragment molecular orbital method using Facio / Masahiko Suenaga and Dmitri G. Fedorov

Perspectives on hybridizing quantum mechanics and artificial intelligence for drug design / Alexander Heifetz, Girinath G. Pillai, Mussa Quareshy, Tarun Jain, Louise Birch and Colin Sambrook Smith

Applications of integrated molecular dynamics and fragment molecular orbital (MD+FMO) calculations in drug discovery and structural biology / Kaori Fukuzawa

Advancing medicinal chemistry through FMO : Sygnature’s platform / Alexander Heifetz, Girinath G. Pillai, Anna Cavalleri, Maryamdokht Taimoory, Louise Birch and Colin Sambrook Smith

Protein-protein interactions with the fragment molecular orbital method / Dustin C. Woods, Stefania Monteleone and Stéphanie Labouille

Beyond small molecules : Applying Fragment Molecular Orbital Sygnature Platform (FMO-SP) to emerging modalities / Alexander Heifetz, Girinath G. Pillai, Maryamdokht Taimoory, Louise Birch and Colin Sambrook Smith

Exploring nucleic acid structure and function with molecular dynamics and fragment molecular orbital methods / Tatsuya Ohyama, Hisae Tateishi-Karimata, Naoki Sugimoto and Teruki Honma

Protein-protein interactions analyzed by the fragment molecular orbital method / Shigenori Tanaka

Untangling the complexity of binding across biomolecular interfaces with interaction network models / Vladimir Sladek and Dmitri G. Fedorov

Hidden interactions : Quantum perspectives in drug design / Taisiia Feoktistova and Tahsin Kellici

Quantum chemistry in drug design : Applications, challenges, and the need for speed / Christofer S. Tautermann, Matthias Degroote and Benjamin Ries

Drug censorship at scale : The practicalities of automation and parallelism for fragment molecular orbital (FMO) in GAMESS / Jintao Long

Quantum methods in drug discovery : An introduction to the Theoceptor (Theoretical Receptor) approach / Nikeel Cull, Yixin He, Sylvia Kaempf, Andrew G. Leach, Mauno Lius and James Osbiston

Quantum-driven high-throughput docking : Advances in molecular scoring and drug discovery / Nicolás Arrupe and Claudio N. Cavasotto

Integration of GPCR modeling with QM for drug design : Academic and industry collaboration / Alexander Heifetz and Andrea Townsend-Nicholson

HessFit : Deriving molecule-specific force fields from quantum mechanical Hessians / Emanuele Falbo and Antonio Lavecchia

Fragment molecular orbital-based molecular dynamics (FMO-MD) : Current status and challenges / Yuto Komeiji, Shu Ohno, Shuhei Miyakawa and Kaori Fukuzawa

How can QM methods be used to guide synthesis planning in drug discovery? / Jemima Haque

Fragment molecular orbital drug design consortium (FMODD) : Bridging academia and industry through prospective FMO-driven drug design / Alexander Heifetz and Kaori Fukuzawa

Integrating AI-based protein modeling and fragment molecular orbital analysis for structure-based drug design / Alessio Atzori, Louise Birch, Colin Sambrook Smith and Alexander Heifetz

Notes:

Includes bibliographical references and index

Online resource; title from PDF title page (Springer Nature Link, viewed August 28, 2026)

Other Format:

Print version Quantum mechanics applications in drug design

ISBN:

9781071654200

1071654209

OCLC:

1612970377

Access Restriction:

Restricted for use by site license