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Authors: Efremov, R Volynsky, P Nolde, D Vergoten, G Arseniev, A
Citation: R. Efremov et al., Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media, THEOR CH AC, 106(1-2), 2001, pp. 48-54

Authors: Mahieu, J Elass, A Surpateanu, G Vergoten, G
Citation: J. Mahieu et al., NMR spectroscopic and theoretical evidence for the helical structure of the liquid crystal polymer obtained by polycondensation reaction between 3,3-bis(chloromethyl)-oxetane and bisphenol A, J MOL STRUC, 559(1-3), 2001, pp. 89-98

Authors: Surpateanu, GG Vergoten, G Surpateanu, G
Citation: Gg. Surpateanu et al., A comparative study by AM1 and PM3 methods on the structure and reactivityof disubstituted carbanion 1,2,4-triazolium ylides, J MOL STRUC, 559(1-3), 2001, pp. 263-271

Authors: Hernandez, B Navarro, R Vergoten, G Hernanz, A
Citation: B. Hernandez et al., Ab initio vibrational calculations on ara-T molecule: Application to analysis of IR and Raman spectra, BIOPOLYMERS, 62(4), 2001, pp. 193-207

Authors: Tazi, M Lagant, P Vergoten, G
Citation: M. Tazi et al., Use of the resonance Raman intensities to check the density functional theory derived force field of the free base porphine, J PHYS CH A, 104(3), 2000, pp. 618-625

Authors: Zoete, V Vezin, H Bailly, F Vergoten, G Catteau, JP Bernier, JL
Citation: V. Zoete et al., 4-mercaptoimidazoles derived from the naturally occurring antioxidant ovothiols 2. Computational and experimental approach of the radical scavenging mechanism, FREE RAD RE, 32(6), 2000, pp. 525

Authors: Golovanov, AP Vergoten, G Arseniev, AS
Citation: Ap. Golovanov et al., Stabilization of proteins by enhancement of inter-residue hydrophobic contacts: Lessons of T4 lysozyme and barnase, J BIO STRUC, 18(3), 2000, pp. 477-491

Authors: Tobiason, FL Swank, DD Vergoten, G Legrande, P
Citation: Fl. Tobiason et al., The NMR coupling constants, and conformational and structural properties of flexible aldopyranosyl rings: alpha- and beta-D-idopyranose, J CARB CHEM, 19(7), 2000, pp. 959-974

Authors: Surpateanu, GG Vergoten, G Surpateanu, G
Citation: Gg. Surpateanu et al., A comparative study by AM1, PM3 and ab initio HF/3-21G methods on the structure and reactivity of monosubstituted carbanion 1,2,4-triazolium ylides, J MOL STRUC, 526, 2000, pp. 143-150

Authors: Ledauphin, V Vergoten, G
Citation: V. Ledauphin et G. Vergoten, New nonbonded interactions calculation strategy for rectangular systems. I. Preliminary molecular dynamics study of solvated Na+ ion, BIOPOLYMERS, 57(6), 2000, pp. 373-382

Authors: Efremov, RG Vergoten, G Arseniev, AS
Citation: Rg. Efremov et al., A new "hydrophobic template" method detects segments forming transmembranealpha-helical bundles in ion channels, THEOR CH AC, 101(1-3), 1999, pp. 73-76

Authors: Efremov, RG Nolde, DE Vergoten, G Arseniev, AS
Citation: Rg. Efremov et al., Peptides in membranes: assessment of environmental effects via simulationsusing an implicit solvation model, THEOR CH AC, 101(1-3), 1999, pp. 170-174

Authors: Surpateanu, GG Vergoten, G Elass, A Surpateanu, G
Citation: Gg. Surpateanu et al., Synthesis of 1H-1,2,4-triazolo[5,1-a]isoindoles by intramolecular condensation of 4-substituted 1,2,4-triazol-1-ium 4-substituted benzoyl 2,4,6-trinitrophenylmethylides, HETEROCYCLE, 51(9), 1999, pp. 2213-2220

Authors: Lagant, P Vergoten, G Peticolas, WL
Citation: P. Lagant et al., Determination of force fields for nucleic acid bases. Use of the ultraviolet resonance Raman intensities to check the vibrational assignments, J RAMAN SP, 30(11), 1999, pp. 1001-1007

Authors: Elass, A Brocard, J Surpateanu, G Vergoten, G
Citation: A. Elass et al., Conformational searching using the comparative molecular field analysis (CoMFA) method of substituted arene-tricarbonylchromium complexes, THEOCHEM, 466, 1999, pp. 21-33

Authors: Zanoun, A Lagant, P Vergoten, G
Citation: A. Zanoun et al., A density functional derived vibrational force field for beta-ionone - Useof the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy, J MOL STRUC, 510(1-3), 1999, pp. 85-95

Authors: Karzazi, Y Vergoten, G Surpateanu, G
Citation: Y. Karzazi et al., A density functional theory study on the reactivity of monosubstituted cycloimmonium ylides, J MOL STRUC, 476(1-3), 1999, pp. 105-119

Authors: Karzazi, Y Vergoten, G Surpateanu, G
Citation: Y. Karzazi et al., A comparative molecular field analysis of the structure of cycloimmonium ylides. A derived synthesis methodology for planar and non-planar cycloimmonium ylides, J MOL STRUC, 476(1-3), 1999, pp. 121-131

Authors: Zanoun, A Durier, V Belaidi, A Vergoten, G
Citation: A. Zanoun et al., The SPASIBA force field of aldehydes. Part I: Structure and vibrational wavenumbers of methanal, ethanal and propanal, J MOL STRUC, 476(1-3), 1999, pp. 261-270

Authors: Durier, V Zanoun, A Belaidi, A Vergoten, G
Citation: V. Durier et al., The SPASIBA force field of aldehydes. Part II: structure and vibrational wavenumbers of ethandial, propenal and 2-methylpropenal, J MOL STRUC, 476(1-3), 1999, pp. 271-281

Authors: Elass, A Mahieu, J Brocard, J Surpateanu, G Vergoten, G
Citation: A. Elass et al., Molecular modelling of the polysubstituted (eta(6)-arene)-Cr(CO)(3) complex systems: application to the (eta(6)-arene)-Cr(CO)(3) systems reactivity, J MOL STRUC, 475(2-3), 1999, pp. 261-272

Authors: Elass, A Mahieu, J Brocard, J Surpateanu, G Vergoten, G
Citation: A. Elass et al., Molecular modelling of (eta(6)-arene)-Cr(CO)(3) complex systems: force field development of the monosubstituted complexes, J MOL STRUC, 475(2-3), 1999, pp. 279-286

Authors: Efremov, R Truong, MJ Darcissac, ECA Zeng, J Grau, O Vergoten, G Debard, C Capron, A Bahr, GM
Citation: R. Efremov et al., Human chemokine receptors CCR5, CCR3 and CCR2B share common polarity motifin the first extracellular loop with other human G-protein coupled receptors - Implications for HIV-1 coreceptor function, EUR J BIOCH, 263(3), 1999, pp. 746-756

Authors: Efremov, RG Nolde, DE Vergoten, G Arseniev, AS
Citation: Rg. Efremov et al., A solvent model for simulations of peptides in bilayers. I. Membrane-promoting alpha-helix formation, BIOPHYS J, 76(5), 1999, pp. 2448-2459

Authors: Efremov, RG Nolde, DE Vergoten, G Arseniev, AS
Citation: Rg. Efremov et al., A solvent model for simulations of peptides in bilayers. II. Membrane-spanning alpha-helices, BIOPHYS J, 76(5), 1999, pp. 2460-2471
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