Quantum Mechanics in Drug Discovery (Record no. 5718)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04299nam a22005055i 4500 |
| 001 - CONTROL NUMBER | |
| control field | 978-1-0716-0282-9 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20260610083634.0 |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr nn 008mamaa |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 200203s2020 xxu| s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781071602829 |
| -- | 978-1-0716-0282-9 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1007/978-1-0716-0282-9 |
| Source of number or code | doi |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | RS400-431 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PSB |
| Source | bicssc |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI013040 |
| Source | bisacsh |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PNB |
| Source | thema |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 615.19 |
| Edition information | 23 |
| 245 10 - TITLE STATEMENT | |
| Title | Quantum Mechanics in Drug Discovery |
| Medium | [electronic resource] / |
| Statement of responsibility, etc. | edited by Alexander Heifetz. |
| 250 ## - EDITION STATEMENT | |
| Edition statement | 1st ed. 2020. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Place of production, publication, distribution, manufacture | New York, NY : |
| Name of producer, publisher, distributor, manufacturer | Springer US : |
| -- | Imprint: Humana, |
| Date of production, publication, distribution, manufacture, or copyright notice | 2020. |
| 300 ## - online resource | |
| Extent | X, 360 p. 150 illus., 117 illus. in color. |
| Other physical details | online resource. |
| 336 ## - CONTENT TYPE | |
| Content type term | text |
| Content type code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media type term | computer |
| Media type code | c |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier type term | online resource |
| Carrier type code | cr |
| Source | rdacarrier |
| 347 ## - DIGITAL FILE CHARACTERISTICS | |
| File type | text file |
| Encoding format | |
| Source | rda |
| 490 1# - SERIES STATEMENT | |
| Series statement | Methods in Molecular Biology, |
| International Standard Serial Number | 1940-6029 ; |
| Volume/sequential designation | 2114 |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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?. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | 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. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Pharmaceutical chemistry. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Bioinformatics. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Quantum computers. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Pharmaceutics. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Bioinformatics. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Quantum Computing. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Heifetz, Alexander. |
| Relator term | editor. |
| Relationship | edt |
| -- | http://id.loc.gov/vocabulary/relators/edt |
| 710 2# - ADDED ENTRY--CORPORATE NAME | |
| Corporate name or jurisdiction name as entry element | SpringerLink (Online service) |
| 773 0# - HOST ITEM ENTRY | |
| Title | Springer Nature eBook |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Printed edition: |
| International Standard Book Number | 9781071602812 |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Printed edition: |
| International Standard Book Number | 9781071602836 |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Printed edition: |
| International Standard Book Number | 9781071602843 |
| 830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE | |
| Uniform title | Methods in Molecular Biology, |
| International Standard Serial Number | 1940-6029 ; |
| Volume/sequential designation | 2114 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://doi.org/10.1007/978-1-0716-0282-9">https://doi.org/10.1007/978-1-0716-0282-9</a> |
| 912 ## - | |
| -- | ZDB-2-PRO |
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