Publications

• Efficient Interatomic Descriptors for Accurate Machine Learning Force Fields of Extended Molecules
  A. Kabylda*, V. Vassilev-Galindo*, S. Chmiela, I. Poltavsky, A. Tkatchenko
  Nature Communications 2023, 14, 3562
  
• Accurate Global Machine Learning Force Fields for Molecules with Hundreds of Atoms
  S. Chmiela, V. Vassilev-Galindo, O.T. Unke, A. Kabylda, H.E. Sauceda, A. Tkatchenko, K.-R. Muller
  Science Advances 2023, 9, 2, eadf0873
  
• Light Driven Ultrafast Bioinspired Molecular Motors: Steering and Accelerating Photoisomerization Dynamics of Retinal
  E. Gruber*, A.M. Kabylda*, M.B. Nielsen, A.P. Rasmussen, R. Teiwes, P.A. Kusochek, A.V. Bochenkova, L.H. Andersen
  Journal of the American Chemical Society 2022, 144, 1, 69–73
  
• Controlling light‐induced proton transfer from the GFP chromophore
  J. Langeland, N.W. Persen, E. Gruber, H.V. Kiefer, A.M. Kabylda, A.V. Bochenkova, L.H. Andersen
  ChemPhysChem 2021, 22 (9), 807-807
  Selected as cover article
  
• A General Mechanism of Green-to-Red Photoconversions of GFP
  D.A. Gorbachev*, E.F. Petrusevich*, A.M. Kabylda*, E.G. Maksimov, K.A. Lukyanov, A.M. Bogdanov, M.S. Baranov, A.V. Bochenkova, A.S. Mishin
  Frontiers in Molecular Biosciences 2020, 7, 176
  
• Bisguanidinium-Catalyzed Epoxidation of Allylic and Homoallylic Amines under Phase Transfer Conditions
  K.F. Chin, X. Ye, Y. Li, R. Lee, A.M. Kabylda, D. Leow, X. Zhang, E.C.X. Ang, C.-H. Tan
  ACS Catalysis 2020, 10, 4, 2684–2691
  Selected as cover article
  
• Efficient synthesis of the peptide fragment of the natural depsipeptides Jaspamide and Chondramide
  D.P. Zarezin, O.I. Shmatova, A.M. Kabylda, V.G. Nenajdenko
  European Journal of Organic Chemistry 2018 (34), 4716–4722
  
• Efficient synthesis of tetrazole derivatives of cytisine using the azido-Ugi reaction
  D.P. Zarezin, A.M. Kabylda, V.I. Vinogradova, P.V. Dorovatovskii, V.N. Khrustalev, V.G. Nenajdenko
  Tetrahedron 2018, 74 (32), 4315-4322
  

Conferences

• Machine Learning Force Fields for Large Molecules (talk)
  ESTML 2023, Levi, Finland, April 2023
• Understanding Interatomic Interactions in Large Molecules from Machine-Learned Force Fields (talk)
  TSRC workshop on “Intermolecular Interactions: New Challenges for ab initio Theory”, Telluride, Colorado, March 2023
• Optimizing Descriptors for Accurate Machine Learning Force Fields of Large Molecules (talk)
  ACS Fall Meeting, online, August 2022.
• Analyzing Interatomic Features for Machine Learning Force Fields of Large Molecules (poster)
  Psi-k 2022, Lausanne, Switzerland, August 2022
• Interatomic Features for Accurate Machine Learning Force Fields of Large Molecules (talk)
  IPAM “Advancing Quantum Mechanics with Mathematics and Statistics” Long Program, Los Angeles, May 2022
• Interatomic Features for Accurate Machine Learning Force Fields of Large Molecules (poster)
  DPhyMS PhD Day at the University of Luxembourg, Luxembourg, April 2022
• Optimizing Descriptors for Accurate ML Modeling of Large and Flexible Molecules (talk)
  DQML conference 2022, Hintertux, Austria, February 2022
• EPFL Summer School on Big Data and Machine Learning for Chemistry, online, June 2021
• Effect of chemical modifications on the mechanism and kinetics of retinal photoisomerization (talk)
  Lomonosov 2021, Moscow, April 2021. Prize for the Best Oral Presentation
• Steered ultrafast photoisomerization dynamics in the locked Schiff-base retinal: a detailed XMCQDPT2 study (poster)
  ACS Spring Meeting, online, April 2021
• Thermal isomerization of the retinal in the gas phase: a detailed XMCQDPT2 study (talk)
  CECAM Workshop, Virtual Winter School on Computational Chemistry, online, February 2021
• Ultrafast photoisomerization dynamics of the locked Schiff-base retinals (poster)
  Time-resolved imaging of photo-induced dynamics Faraday Discussion, online, February 2021
• Molecular mechanism of the retinal chromophore thermal isomerization (talk)
  Lomonosov 2020, Moscow, November 2020. Prize for the Best Oral Presentation
• Virtual Conference on Theoretical Chemistry, online, July 2020
• Modeling of the structure and electronic spectra of photoconvertible protein Dendra2 (poster)
  Lomonosov 2019, Moscow, April 2019
• Efficient synthesis of the peptide fragment of the natural depsipeptides Jaspamide and Chondramide (poster, eng)
  Lomonosov 2018, Moscow, April 2018
• Winter School of Organic Chemistry, Modern Trends in Organic Chemistry, Krasnovidovo, Russia, January 2016

Coursework projects

• 2020 – Final presentation for the course “Additional chapters of Quantum Mechanics of Molecules”
  
Radiationless transitions in large molecules

As a part of MSU curriculum each year students complete a semester-long project in different fields of chemistry:

• 2019 – physical chemistry coursework / presentation
  Modeling of the structure and electronic spectra of photoconvertible protein Dendra2
• 2018 – organic chemistry coursework / presentation
  Synthesis of (S)-1-azido-2-isocyanopropane
• 2017 – analytical chemistry coursework / presentation
  Determination of chlorine in concrete by laser-induced breakdown spectroscopy
• 2016 – inorganic chemistry coursework / presentation
  Synthesis of palladium-based cross-coupling catalysts