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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.

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Title: Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
Authors: Rai BK, Sresht V, Yang Q, Unwalla R, Tu M, Mathiowetz AM, Bakken GA; Simulation and Modeling Sciences , Pfizer Worldwide Research and Development , Eastern Point Road , Groton , Connecticut 06340 , United States.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2019 Oct 28; Vol. 59 (10), pp. 4195-4208. Date of Electronic Publication: 2019 Oct 16.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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Header DbId: mdl
DbLabel: MEDLINE Ultimate
An: 31573196
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
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  Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2019 Oct 28; Vol. 59 (10), pp. 4195-4208. <i>Date of Electronic Publication: </i>2019 Oct 16.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE
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      – Type: doi
        Value: 10.1021/acs.jcim.9b00373
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      – Code: eng
        Text: English
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        StartPage: 4195
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      – TitleFull: Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
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            NameFull: Rai BK
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            NameFull: Sresht V
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            NameFull: Tu M
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            – D: 28
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              Text: 2019 Oct 28
              Type: published
              Y: 2019
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            – TitleFull: Journal of chemical information and modeling
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