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Iakov Polyak
Iakov Polyak
Research Software Engineer
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The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
7582020
Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
GW Richings, I Polyak, KE Spinlove, GA Worth, I Burghardt, B Lasorne
International Reviews in Physical Chemistry 34 (2), 269-308, 2015
3152015
The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α, β-unsaturated carbonyl compounds with hydrogen peroxide
O Lifchits, M Mahlau, CM Reisinger, A Lee, C Fares, I Polyak, ...
Journal of the American Chemical Society 135 (17), 6677-6693, 2013
1902013
Retaining glycosyltransferase mechanism studied by QM/MM methods: Lipopolysaccharyl-α-1, 4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition …
H Gomez, I Polyak, W Thiel, JM Lluch, L Masgrau
Journal of the American Chemical Society 134 (10), 4743-4752, 2012
1182012
Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer–Villiger reaction
I Polyak, MT Reetz, W Thiel
Journal of the American Chemical Society 134 (5), 2732-2741, 2012
1142012
Ultrafast photoinduced dynamics of 1, 3-cyclohexadiene using XMS-CASPT2 surface hopping
I Polyak, L Hutton, R Crespo-Otero, M Barbatti, PJ Knowles
Journal of chemical theory and computation 15 (7), 3929-3940, 2019
622019
Weak toxin WTX from Naja kaouthia cobra venom interacts with both nicotinic and muscarinic acetylcholine receptors
DY Mordvintsev, YL Polyak, DI Rodionov, J Jakubik, V Dolezal, ...
The FEBS journal 276 (18), 5065-5075, 2009
522009
Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer–Villiger reaction of 4-hydroxycyclohexanone
I Polyak, MT Reetz, W Thiel
The Journal of Physical Chemistry B 117 (17), 4993-5001, 2013
472013
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation
I Polyak, T Benighaus, E Boulanger, W Thiel
The Journal of chemical physics 139 (6), 2013
462013
The Phenoxyl Radical–Water Complex - A Matrix Isolation and Computational Study
W Sander, S Roy, I Polyak, JM Ramirez-Anguita, E Sanchez-Garcia
Journal of the American Chemical Society 134 (19), 8222-8230, 2012
412012
Toward accurate QM/MM reaction barriers with large QM regions using domain based pair natural orbital coupled cluster theory
G Bistoni, I Polyak, M Sparta, W Thiel, F Neese
Journal of Chemical Theory and Computation 14 (7), 3524-3531, 2018
402018
A model for short α-neurotoxin bound to nicotinic acetylcholine receptor from Torpedo californica: comparison with long-chain α-neurotoxins and α-conotoxins
DY Mordvintsev, YL Polyak, OV Levtsova, YV Tourleigh, IE Kasheverov, ...
Computational Biology and Chemistry 29 (6), 398-411, 2005
402005
A New Type of Stereoselectivity in Baeyer–Villiger Reactions: Access to E‐ and Z‐Olefins
ZG Zhang, GD Roiban, JP Acevedo, I Polyak, MT Reetz
Advanced Synthesis & Catalysis 355 (1), 99-106, 2013
372013
Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane
M Vacher, FEA Albertani, AJ Jenkins, I Polyak, MJ Bearpark, MA Robb
Faraday discussions 194, 95-115, 2016
322016
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
I Polyak, GW Richings, S Habershon, PJ Knowles
The Journal of Chemical Physics 150 (4), 2019
302019
Computer modeling of binding of diverse weak toxins to nicotinic acetylcholine receptors
DY Mordvitsev, YL Polyak, DA Kuzmin, OV Levtsova, YV Tourleigh, ...
Computational Biology and Chemistry 31 (2), 72-81, 2007
292007
Theoretical rotation-vibration spectrum of thioformaldehyde
A Yachmenev, I Polyak, W Thiel
The Journal of Chemical Physics 139 (20), 2013
282013
A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer
I Polyak, CSM Allan, GA Worth
The Journal of chemical physics 143 (8), 2015
252015
Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors
YN Utkin, U Kuch, IE Kasheverov, DS Lebedev, E Cederlund, BE Molles, ...
Biochemical Journal 476 (8), 1285-1302, 2019
242019
Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine
I Polyak, AJ Jenkins, M Vacher, MEF Bouduban, MJ Bearpark, MA Robb
Molecular Physics 116 (19-20), 2474-2489, 2018
192018
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