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020 _a9781071602829
_9978-1-0716-0282-9
024 7 _a10.1007/978-1-0716-0282-9
_2doi
050 4 _aRS400-431
072 7 _aPSB
_2bicssc
072 7 _aSCI013040
_2bisacsh
072 7 _aPNB
_2thema
082 0 4 _a615.19
_223
245 1 0 _aQuantum Mechanics in Drug Discovery
_h[electronic resource] /
_cedited by Alexander Heifetz.
250 _a1st ed. 2020.
264 1 _aNew York, NY :
_bSpringer US :
_bImprint: Humana,
_c2020.
300 _aX, 360 p. 150 illus., 117 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aMethods in Molecular Biology,
_x1940-6029 ;
_v2114
505 0 _aCurrent 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 _aThis 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 _aPharmaceutical chemistry.
650 0 _aBioinformatics.
650 0 _aQuantum computers.
650 1 4 _aPharmaceutics.
650 2 4 _aBioinformatics.
650 2 4 _aQuantum Computing.
700 1 _aHeifetz, Alexander.
_eeditor.
_4edt
_4http://id.loc.gov/vocabulary/relators/edt
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9781071602812
776 0 8 _iPrinted edition:
_z9781071602836
776 0 8 _iPrinted edition:
_z9781071602843
830 0 _aMethods in Molecular Biology,
_x1940-6029 ;
_v2114
856 4 0 _uhttps://doi.org/10.1007/978-1-0716-0282-9
912 _aZDB-2-PRO
999 _c5718
_d5718