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1539 Publications visible to you, out of a total of 1539
The active-inactive transition of human thymidylate synthase: Targeted molecular dynamics simulations

Abstract

Not specified

Authors: Outi M. H. Salo-Ahen, Rebecca C. Wade

Date Published: 1st Oct 2011

Publication Type: Journal

The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition-Fragmentation Chain-Transfer Polymerization

Abstract (Expand)

The spin-trapping technique is used for the first time to study the kinetics and mechanism of addition and fragmentation elementary events in reversible addition-fragmentation chain-transfer pseudoliving … radical polymerization. As shown by the example of the spin-trap-reversible addition-fragmentation chaintransfer agent model system, the constants of addition (substitution) of the model tert-butyl radical to polymeric reversible addition-fragmentation chain-transfer agents (poly(styrene dithiobenzoate), poly(n-butyl acrylate) dithiobenzoate, etc.) are one to two orders of magnitude higher than the constants of addition reactions involving low-molecular-mass reversible addition-fragmentation chain-transfer agents (tert-butyl dithiobenzoate, benzyl dithiobenzoate, di-tert-butyl trithiocarbonate, and dibenzyl trithiocarbonate). This circumstance makes it possible to significantly widen the synthetic possibilities of reversible addition-fragmentation chain-transfer polymerization. Rate constants of the fragmentation reaction for a number of intermediates are estimated, and the relationship between their structure and stability is ascertained. For the model reaction of the interaction (addition and fragmentation) of the tert-butyl radical with low-molecular-mass reversible addition-fragmentation chain-transfer agents, equilibrium constants are calculated via the methods of computational chemistry.

Authors: V. B. Golubev, A. N. Filippov, E. V. Chernikova, M. L. Coote, C. Y. Lin, G. Gryn’ova

Date Published: 1st Sep 2011

Publication Type: Journal

Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase

Abstract

Not specified

Authors: D. Cardinale, G. Guaitoli, D. Tondi, R. Luciani, S. Henrich, O. M. H. Salo-Ahen, S. Ferrari, G. Marverti, D. Guerrieri, A. Ligabue, C. Frassineti, C. Pozzi, S. Mangani, D. Fessas, R. Guerrini, G. Ponterini, R. C. Wade, M. P. Costi

Date Published: 23rd Aug 2011

Publication Type: Journal

Structure and Dynamics of the Membrane-Bound Cytochrome P450 2C9

Abstract

Not specified

Authors: Vlad Cojocaru, Kia Balali-Mood, Mark S. P. Sansom, Rebecca C. Wade

Date Published: 11th Aug 2011

Publication Type: Journal

On the structure and dynamics of the complex of the nucleosome and the linker histone

Abstract

Not specified

Authors: Georgi V. Pachov, Razif R. Gabdoulline, Rebecca C. Wade

Date Published: 1st Jul 2011

Publication Type: Journal

Infrared Narrowband Tomography of the Local Starburst NGC 1569 with the Large Binocular Telescope/LUCIFER.

Abstract

Not specified

Authors: A. Pasquali, A. Bik, S. Zibetti, N. Ageorges, W. Seifert, W. Brandner, H.-W. Rix, M. Jütte, V. Knierim, P. Buschkamp, C. Feiz, H. Gemperlein, A. Germeroth, R. Hofmann, W. Laun, R. Lederer, M. Lehmitz, R. Lenzen, U. Mall, H. Mandel, P. Müller, V. Naranjo, K. Polsterer, A. Quirrenbach, L. Schäffner, C. Storz, P. Weiser

Date Published: 1st Apr 2011

Publication Type: Journal

Evaluation of the Dependence of Aqueous Solubility of Nitro Compounds on Temperature and Salinity: A COSMO-RS Simulation

Abstract (Expand)

The solubility in pure and saline water at various temperatures was calculated for selected nitro compounds (nitrobenzene, 1,3,5-trinitrobenzene, 2-nitrotoluene, 3-nitrotoluene, 4-nitrotoluene, … 2,4-dinitrotoluene, 2,6-dinitrotoluene, 2,3-dinitrotoluene, 3,4-dinitrotoluene, 2,4,6-trinitrotoluene) using the Conductor-like Screening model for Real Solvents (COSMO-RS). The results obtained were compared with experimental values. The COSMO-RS predictions have shown high accuracy in reproducing the trends of aqueous solubilities for both temperature and salinity. The proposed methodology was then applied to predict the aqueous solubilities of 19 nitro compounds in the temperature range of 5–50 °C in saline solutions. The salting-out parameters of the Setschenow equation were also calculated. The predicted salting-out parameters were overestimated when compared to the measured values, but these parameters can still be used for qualitative estimation of the trends.

Authors: Yana A. Kholod, Ganna Gryn’ova, Leonid Gorb, Frances C. Hill, Jerzy Leszczynski

Date Published: 1st Apr 2011

Publication Type: Journal

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