| 1 |
Quantum chemical modeling of reaction mechanism for 2-oxoglutarate dependent enzymes: Effect of substitution of iron by nickel and cobalt
Topol IA, Nemukhin AV, Salnikow K, Cachau RE, Abashkin YG, Kasprzak KS, Burt SK
Journal of Physical Chemistry A, 110(12), 4223, 2006 |
| 2 |
(salen)Mn-III compounds as nonpeptidyl mimics of catalase. Mechanism-based tuning of catalase activity: A theoretical study
Abashkin YG, Burt SK
Inorganic Chemistry, 44(5), 1425, 2005 |
| 3 |
Theoretical study of the low lying electronic states of oxoX(salen) (X = Mn, Mn-, Fe, and Cr-) complexes
Ivanic J, Collins JR, Burt SK
Journal of Physical Chemistry A, 108(12), 2314, 2004 |
| 4 |
(Salen)Mn(III) compound as a nonpeptidyl mimic of catalase: DFT study of the metal oxidation by a peroxide molecule
Abashkin YG, Burt SK
Journal of Physical Chemistry B, 108(8), 2708, 2004 |
| 5 |
Quantum chemical simulations of the proton transfer in water wires attached to molecular walls
Nemukhin AV, Grigorenko BL, Topol IA, Burt SK
Journal of Physical Chemistry B, 107(13), 2958, 2003 |
| 6 |
Theoretical studies on the hydrolysis of mono-phosphate and tri-phosphate in gas phase and aqueous solution
Wang YN, Topol IA, Collins JR, Burt SK
Journal of the American Chemical Society, 125(43), 13265, 2003 |
| 7 |
De novo structural prediction of transition metal complexes: Application to technetium
Buda C, Burt SK, Cundari TR, Shenkin PS
Inorganic Chemistry, 41(8), 2060, 2002 |
| 8 |
Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: Proposal of flexible fragments
Grigorenko BL, Nemukhin AV, Topol IA, Burt SK
Journal of Physical Chemistry A, 106(44), 10663, 2002 |
| 9 |
On the origin of potential barrier for the reaction OH-+CO2 -> HCO3- in water: Studies by using continuum and cluster solvation methods
Nemukhin AV, Topol IA, Grigorenko BL, Burt SK
Journal of Physical Chemistry B, 106(7), 1734, 2002 |
| 10 |
Charge distributions in water and ion-water clusters
Rashin AA, Topol IA, Tawa GJ, Burt SK
Chemical Physics Letters, 335(3-4), 327, 2001 |
