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A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres
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UNSPECIFIED (2006) A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres. CHEMICAL COMMUNICATIONS (24). pp. 2551-2553. doi:10.1039/b604290b ISSN 1359-7345.
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Official URL: http://dx.doi.org/10.1039/b604290b
Abstract
Ligand Field MolecularMechanics based on homoleptic model systems delivers accurate, unbiased geometries of complete mononuclear blue copper proteins about four orders of magnitude faster than comparable QM/MM calculations.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | CHEMICAL COMMUNICATIONS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 1359-7345 | ||||
Official Date: | 2006 | ||||
Dates: |
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Number: | 24 | ||||
Number of Pages: | 3 | ||||
Page Range: | pp. 2551-2553 | ||||
DOI: | 10.1039/b604290b | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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