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Kirill Zinovjev
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Inhibition of carnitine acetyltransferase by mildronate, a regulator of energy metabolism
K Jaudzems, J Kuka, A Gutsaits, K Zinovjevs, I Kalvinsh, E Liepinsh, ...
Journal of enzyme inhibition and medicinal chemistry 24 (6), 1269-1275, 2009
702009
Adaptive finite temperature string method in collective variables
K Zinovjev, I Tunon
The Journal of Physical Chemistry A 121 (51), 9764-9772, 2017
372017
Toward an automatic determination of enzymatic reaction mechanisms and their activation free energies
K Zinovjev, JJ Ruiz-Pernia, I Tunon
Journal of Chemical Theory and Computation 9 (8), 3740-3749, 2013
352013
Unraveling the reaction mechanism of enzymatic C5-cytosine methylation of DNA. A combined molecular dynamics and QM/MM study of wild type and Gln119 variant
J Aranda, K Zinovjev, K Swiderek, M Roca, I Tuñón
ACS Catalysis 6 (5), 3262-3276, 2016
292016
Reaction coordinates and transition states in enzymatic catalysis
K Zinovjev, I Tuñón
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1329, 2018
272018
Quantifying the limits of transition state theory in enzymatic catalysis
K Zinovjev, I Tuñón
Proceedings of the National Academy of Sciences 114 (47), 12390-12395, 2017
272017
Dehydrochlorination of hexachlorocyclohexanes catalyzed by the LinA dehydrohalogenase. A QM/MM study
RN Manna, K Zinovjev, I Tunon, A Dybala-Defratyka
The Journal of Physical Chemistry B 119 (49), 15100-15109, 2015
232015
Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase
J Aranda, K Zinovjev, M Roca, I Tunon
Journal of the American Chemical Society 136 (46), 16227-16239, 2014
232014
A collective coordinate to obtain free energy profiles for complex reactions in condensed phases
K Zinovjev, S Marti, I Tunon
Journal of Chemical Theory and Computation 8 (5), 1795-1801, 2012
222012
Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase
R Garcia-Meseguer, K Zinovjev, M Roca, JJ Ruiz-Pernía, I Tuñón
The Journal of Physical Chemistry B 119 (3), 873-882, 2015
172015
Exploring chemical reactivity of complex systems with path‐based coordinates: Role of the distance metric
K Zinovjev, I Tuñón
Journal of Computational Chemistry 35 (23), 1672-1681, 2014
162014
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations
J Murillo-López, K Zinovjev, H Pereira, A Caniuguir, R Garratt, J Babul, ...
Chemical Science 10 (10), 2882-2892, 2019
132019
Catalytic Reaction Mechanism in Native and Mutant Catechol-O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis
DA Saez, K Zinovjev, I Tunon, E Vöhringer-Martinez
The Journal of Physical Chemistry B 122 (38), 8861-8871, 2018
102018
Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible
K Zinovjev, MW Van Der Kamp
Bioinformatics 36 (20), 5104-5106, 2020
92020
Thermal isomerization mechanism in Dronpa and its mutants
D Smyrnova, K Zinovjev, I Tunon, A Ceulemans
The Journal of Physical Chemistry B 120 (50), 12820-12825, 2016
92016
Elucidating the catalytic reaction mechanism of orotate phosphoribosyltransferase by means of X-ray crystallography and computational simulations
M Roca, S Navas-Yuste, K Zinovjev, M Lopez-Estepa, S Gomez, ...
ACS Catalysis 10 (3), 1871-1885, 2020
72020
A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules
LE Rosaleny, K Zinovjev, I Tuñón, A Gaita-Ariño
Physical Chemistry Chemical Physics 21 (21), 10908-10913, 2019
72019
Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design
CA Ramos-Guzman, K Zinovjev, I Tunon
European Journal of Medicinal Chemistry 169, 159-167, 2019
62019
Transition state ensemble optimization for reactions of arbitrary complexity
K Zinovjev, I Tunon
The Journal of Chemical Physics 143 (13), 134111, 2015
62015
String-Amber
K Zinovjev
GitHub repository, 2019
52019
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Articles 1–20