APPA : Agentic Preformulation Pathway Assistant

Authors: Lange, Julius, Komissarov, Leonid, Wyttenbach, Nicole, Anelli, Andrea

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2503.16698

Automatic solid form classification in pharmaceutical drug development

Authors: Lange, Julius, Komissarov, Leonid, Lang, Rene, Enkelmann, Dennis Dimo, Anelli, Andrea

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2411.03308

Improving the Silicon Interactions of GFN-xTB

Authors: Komissarov, Leonid, Verstraelen, Toon

Source: J. Chem. Inf. Model. 2021

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2109.10416

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations

Authors: Komissarov, Leonid, Rüger, Robert, Hellström, Matti, Verstraelen, Toon

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2102.08843

Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage

Authors: Stoyanova, Raya, Katzberger, Paul Maximilian, Komissarov, Leonid, Khadhraoui, Aous, Sach-Peltason, Lisa, Zbinden, Katrin Groebke, Schindler, Torsten, Manevski, Nenad

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 63(2):442-458

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632703023&indx=1&recIds=ETOCRN632703023

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes

Authors: Krep, Lukas, Schmalz, Felix, Solbach, Florian, Komissarov, Leonid, Nevolianis, Thomas, Kopp, Wassja A., Verstraelen, Toon, Leonhard, Kai

Source: Chemphyschem. 24(7)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100184355265.0x000001&indx=1&recIds=ETOCvdc_100184355265.0x000001

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development

Authors: Komissarov, Leonid, Krep, Lukas, Schmalz, Felix, Kopp, Wassja A., Leonhard, Kai, Verstraelen, Toon

Source: Chemphyschem. 24(8)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100184355275.0x000001&indx=1&recIds=ETOCvdc_100184355275.0x000001

Front Cover: A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes (ChemPhysChem 7/2023)

Authors: Krep, Lukas, Schmalz, Felix, Solbach, Florian, Komissarov, Leonid, Nevolianis, Thomas, Kopp, Wassja A., Verstraelen, Toon, Leonhard, Kai

Source: Chemphyschem. 24(7)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100181681117.0x000001&indx=1&recIds=ETOCvdc_100181681117.0x000001

Actionable Predictions of Human Pharmacokinetics at the Drug Design Stage.

Authors: Komissarov, Leonid, Manevski, Nenad, Groebke Zbinden, Katrin, Schindler, Torsten, Zitnik, Marinka, Sach-Peltason, Lisa

Source: Molecular Pharmaceutics; 9/2/2024, Vol. 21 Issue 9, p4356-4371, 16p

Methanol adsorption on monocrystalline ceria surfaces

Authors: Yang, Chengwu, Bebensee, Fabian, Nefedov, Alexei, Wöll, Christof, Kropp, Thomas, Komissarov, Leonid, Penschke, Christopher, Moerer, Robin, Paier, Joachim, Sauer, Joachim

Source: In Journal of Catalysis April 2016 336:116-125

Piperazine-Fused Cyclic Disulfides Unlock High-Performance Bioreductive Probes of Thioredoxins and Bifunctional Reagents for Thiol Redox Biology.

Authors: Zeisel, Lukas, Felber, Jan G., Scholzen, Karoline C., Schmitt, Carina, Wiegand, Alexander J., Komissarov, Leonid, Arnér, Elias S.J., Thorn-Seshold, Oliver

Source: Journal of the American Chemical Society; 2/28/2024, Vol. 146 Issue 8, p5204-5214, 11p

Zeo-1, a computational data set of zeolite structures.

Authors: Komissarov, Leonid, Verstraelen, Toon

Source: Scientific Data; 2/22/2022, Vol. 9 Issue 1, p1-7, 7p

Subject Terms: MATERIALS science, STRAINS & stresses (Mechanics), COMPUTATIONAL chemistry, POTENTIAL energy, SMALL molecules