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Leonid Komissarov
Leonid Komissarov
Pharmaceutical Research & Early Development, Roche
Verified email at roche.com
Title
Cited by
Cited by
Year
Methanol adsorption on monocrystalline ceria surfaces
C Yang, F Bebensee, A Nefedov, C Wöll, T Kropp, L Komissarov, ...
Journal of catalysis 336, 116-125, 2016
462016
Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage
R Stoyanova, PM Katzberger, L Komissarov, A Khadhraoui, ...
Journal of Chemical Information and Modeling 63 (2), 442-458, 2023
222023
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
L Komissarov, R Rüger, M Hellström, T Verstraelen
Journal of Chemical Information and Modeling 61 (8), 3737–3743, 2021
162021
Improving the Silicon Interactions of GFN-xTB
L Komissarov, T Verstraelen
Journal of Chemical Information and Modeling 61 (12), 5931-5937, 2021
92021
Piperazine-Fused Cyclic Disulfides Unlock High-Performance Bioreductive Probes of Thioredoxins and Bifunctional Reagents for Thiol Redox Biology
L Zeisel, JG Felber, KC Scholzen, C Schmitt, AJ Wiegand, L Komissarov, ...
Journal of the American Chemical Society 146 (8), 5204-5214, 2024
7*2024
Zeo-1, a computational data set of zeolite structures
L Komissarov, T Verstraelen
Scientific Data 9 (1), 61, 2022
72022
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development
L Komissarov, L Krep, F Schmalz, WA Kopp, K Leonhard, T Verstraelen
ChemPhysChem 24 (8), e202200786, 2023
42023
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
L Krep, F Schmalz, F Solbach, L Komissarov, T Nevolianis, WA Kopp, ...
ChemPhysChem 24 (7), e202200783, 2023
42023
Automatic solid form classification in pharmaceutical drug development
J Lange, L Komissarov, R Lang, DD Enkelmann, A Anelli
AI for Accelerated Materials Design - NeurIPS 2024, 2024
12024
Actionable predictions of human pharmacokinetics at the drug design stage
L Komissarov, N Manevski, K Groebke Zbinden, T Schindler, M Zitnik, ...
Molecular Pharmaceutics 21 (9), 4356-4371, 2024
2024
Front Cover: A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition …
L Krep, F Schmalz, F Solbach, L Komissarov, T Nevolianis, WA Kopp, ...
ChemPhysChem 24 (7), e202300136, 2023
2023
Optimizing potential energy surface models
LM Komissarov
Ghent University, 2022
2022
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