| Accurate proton affinity and gas-phase basicity values for molecules important in biocatalysis. | |
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MedLine Citation:
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PMID: 20942500 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Benchmark quantum calculations of proton affinities and gas-phase basicities of molecules relevant to biochemical processes, particularly acid/base catalysis, are presented and compared for a variety of multilevel and density functional quantum models. Included are nucleic acid bases in both keto and enol tautomeric forms, ribose in B-form and A-form sugar pucker conformations, amino acid side chains and backbone molecules, and various phosphates and phosphoranes, including thio substitutions. This work presents a high-level thermodynamic characterization of biologically relevant protonation states and provides a benchmark database for development of next-generation semiempirical and approximate density functional quantum models and parametrization of methods to predict pK(a) values and relative solvation energies. |
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Authors:
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Adam Moser; Kevin Range; Darrin M York |
Publication Detail:
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Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S. |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 114 ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2010 Nov |
Date Detail:
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Created Date: 2010-10-29 Completed Date: 2011-02-24 Revised Date: 2011-11-04 |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: United States |
Other Details:
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Languages: eng Pagination: 13911-21 Citation Subset: IM |
Affiliation:
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Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, USA. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Amino Acids
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chemistry,
metabolism Biocatalysis* Gases / chemistry* Phosphates / chemistry, metabolism Protons* Quantum Theory RNA / chemistry, metabolism Ribose / chemistry, metabolism Thermodynamics |
| Grant Support | |
ID/Acronym/Agency:
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GM62248/GM/NIGMS NIH HHS; R01 GM062248-11/GM/NIGMS NIH HHS; R01 GM062248-12/GM/NIGMS NIH HHS |
| Chemical | |
Reg. No./Substance:
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0/Amino Acids; 0/Gases; 0/Phosphates; 0/Protons; 50-69-1/Ribose; 63231-63-0/RNA |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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