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Results: 1-11 |
Results: 11
Computer simulation of biochemical reactions with QM-MM methods
Authors: Lyne, PD Walsh, OA
Citation: Pd. Lyne et Oa. Walsh, Computer simulation of biochemical reactions with QM-MM methods, COMPUTATIONAL BIOCHEMISTRY AND BIOPHYSICS, 2001, pp. 221-236
Molecular structure and gas-phase reactivity of zileuton and its N-dehydroxylated metabolite: two-layered ONIOM calculations
Authors: Remko, M Lyne, PD Richards, WG
Citation: M. Remko et al., Molecular structure and gas-phase reactivity of zileuton and its N-dehydroxylated metabolite: two-layered ONIOM calculations, PHYS CHEM P, 2(11), 2000, pp. 2511-2514
Partial molecular alignment via local structure analysis
Authors: Robinson, DD Lyne, PD Richards, WG
Citation: Dd. Robinson et al., Partial molecular alignment via local structure analysis, J CHEM INF, 40(2), 2000, pp. 503-512
Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved
Authors: Mulholland, AJ Lyne, PD Karplus, M
Citation: Aj. Mulholland et al., Ab initio QM/MM study of the citrate synthase mechanism. A low-barrier hydrogen bond is not involved, J AM CHEM S, 122(3), 2000, pp. 534-535
Determination of the pK(a) of the 2 '-hydroxyl group of a phosphorylated ribose: Implications for the mechanism of hammerhead ribozyme catalysis
Authors: Lyne, PD Karplus, M
Citation: Pd. Lyne et M. Karplus, Determination of the pK(a) of the 2 '-hydroxyl group of a phosphorylated ribose: Implications for the mechanism of hammerhead ribozyme catalysis, J AM CHEM S, 122(1), 2000, pp. 166-167
Molecular structure, gas-phase acidity and basicity of N-hydroxyurea
Authors: Remko, M Lyne, PD Richards, WG
Citation: M. Remko et al., Molecular structure, gas-phase acidity and basicity of N-hydroxyurea, PCCP PHYS C, 1(23), 1999, pp. 5353-5357
A hybrid QM-MM potential employing Hartree-Fock or density functional methods in the quantum region
Authors: Lyne, PD Hodoscek, M Karplus, M
Citation: Pd. Lyne et al., A hybrid QM-MM potential employing Hartree-Fock or density functional methods in the quantum region, J PHYS CH A, 103(18), 1999, pp. 3462-3471
The design of novel acetylcholinesterase inhibitors using the multiple copy simultaneous search method
Authors: Castro, A Richards, WG Lyne, PD
Citation: A. Castro et al., The design of novel acetylcholinesterase inhibitors using the multiple copy simultaneous search method, MED CHEM RE, 9(2), 1999, pp. 98-107
Modelling the catalytic reaction in human aldose reductase
Authors: Varnai, P Richards, WG Lyne, PD
Citation: P. Varnai et al., Modelling the catalytic reaction in human aldose reductase, PROTEINS, 37(2), 1999, pp. 218-227
Alignment of 3D-structures by the method of 2D-projections
Authors: Robinson, DD Lyne, PD Richards, WG
Citation: Dd. Robinson et al., Alignment of 3D-structures by the method of 2D-projections, J CHEM INF, 39(3), 1999, pp. 594-600
Self-organizing molecular field analysis: A tool for structure-activity studies
Authors: Robinson, DD Winn, PJ Lyne, PD Richards, WG
Citation: Dd. Robinson et al., Self-organizing molecular field analysis: A tool for structure-activity studies, J MED CHEM, 42(4), 1999, pp. 573-583
Risultati: 1-11 |