Head of the group
Prof. Bartosz Grzybowski

Assistants
Dr Patrycja Gołębiowska
Dr inż. Tomasz Klucznik
Dr Anna Żądło-Dobrowolska
Dr Olha Kolodiazhna
Mgr inż. Agnieszka Wołos

PhD Students
Mgr inż. Barbara Mikulak-Klucznik
Mgr Yasemin Bilgi
Mgr Ahmad Makkawi
Mgr Louis Gadina

NCN MAESTRO 2018/30/A/ST5/00529
“Gated nanozymes: Hybrid, on-nanoparticle catalysts with long-range substrate selectiviti”

NCN SONATA 2020/39/D/ST4/01890
“Degradation of hazardous chemical compounds into valuable building blocks: from computer-planned routes to experimental validation”

Publications

N. H. Angello, V. Rathore, W. Beker, A. Wołos, E. R. Jira, R. Roszak, T. C. Wu, C. M. Schroeder, A. Aspuru-Guzik, B. A. Grzybowski, M. D. Burke, „Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling”, Science

Y. I. Sobolev, W. Adamkiewicz, M. Siek, B. A. Grzybowski,  „Charge mosaics on contact-electrified dielectrics result from polarity-inverting discharges”, Nature Physics

B. A. Grzybowski, T. Badowski, K. Molga, S. Szymkuć, “Network search algorithms and scoring functions for advanced-level computerized synthesis planning”, WIREs Computational Molecular Science

C. Quintana, J. C. Ahumada, G. Ahumada, Y. Sobolev, M. Kim, A. Allamyradov, B. A. Grzybowski, “Proving Cooperativity of a Catalytic Reaction by Means of Nanoscale Geometry: The Case of Click Reaction”, J. Am. Chem. Soc.

A. Wołos, D. Koszelewski, R. Roszak, S. Szymkuć, M. Moskal, R. Ostaszewski, B. T. Herrera, J. M. Maier, G. Brezicki, J. Samuel, J. A. M. Lummiss, D. Tyler McQuade, L. Rogers, B. A. Grzybowski „Computer-designed repurposing of chemical wastes into drugs”, Nature

W. Beker, R. Roszak, A. Wołos, N. H. Angello, V. Rathore, M. D. Burke, B. A. Grzybowski, „Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki−Miyaura Coupling”, J. Am. Chem. Soc.

B. A. Grzybowski, Y. I. Sobolev, O. Cybulski, B. Mikulak-Klucznik, „Materials, assemblies and reaction systems under rotation”, Nature Reviews Materials

K. Molga, S. Szymkuć, P. Gołębiowska, O. Popik, P. Dittwald, M. Moskal, R. Roszak, J. Młynarski, B. Grzybowski, „A computer algorithm to discover iterative sequences of organic reactions”Nature Synthesis

M. Moskal, W. Beker, S. Szymkuć, B. A. Grzybowski, „Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions”, Angew. Chem. Int. Ed.

K. Molga, S. Szymkuć, B. Grzybowski, „Chemist Ex Machina: Advanced Synthesis Planning by Computers”, Acc. Chem. Res.

M. Kim, M. Dygas, Y. I. Sobolev, W. Beker, Q. Zhuang, T. Klucznik, G. Ahumada, J. C. Ahumada, B. Grzybowski, „On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective”, J. Am. Chem. Soc.

X. Zhao, L. Yang, J. Guo, T. Xiao, Y. Zhou, Y. Zhang, B. Tu, T. Li, B. Grzybowski, Y. Yan, „Transistors and logic circuits based on metal nanoparticles and ionic gradients”, Nat. Electron.

W. Adamkiewicz, M. M. Siek, T. W. Mazur, S. Lach, B. A. Grzybowski, „Additive Contact Polarization of Nonferroelectric Polymers for Patterning of Multilevel Memory Elements”, ACS Appl. Mater. Interfaces

B. Mikulak-Klucznik, P. Gołębiowska, A. A. Bayly, O. Popik, T. Klucznik, S. Szymkuć, E. P. Gajewska, P. Dittwald, O. Staszewska-Krajewska, W. Beker, T. Badowski, K. A. Scheidt, K. Molga, J. Młynarski, M. Mrksich, B. A. Grzybowski, „Computational planning of the synthesis of complex natural products”, Nature

O. Cybulski, M. Dygas, B. Mikulak-Klucznik, M. Siek, T. Klucznik, S. Y. Choi, R. J. Mitchell, Y. I. Sobolev, B. A. Grzybowskii, „Concentric liquid reactors for chemical synthesis and separation”, Nature

X. Sheng, Masoud Kazemi, A. Żądło-Dobrowolska, W. Kroutil, F. Himo, „Mechanism of Biocatalytic Friedel–Crafts Acylation by Acyltransferase from Pseudomonas protegens”, ACS Catal.

P. Borowiecki, N. Telatycka, M. Tataruch, A. Żądło‐Dobrowolska, T. Reiter, K. Schühle, J. Heider, M. Szaleniec, W. Kroutil, „Biocatalytic Asymmetric Reduction of γ‐Keto Esters to Access Optically Active γ‐Aryl‐γ‐butyrolactones”, Adv. Synth. Catal.

A. Żądło‐Dobrowolska, W. Kroutil, „Other Carbon–Nitrogen Bond‐Forming Biotransformations”, Applied Biocatalysis: The Chemist’s Enzyme Toolbox

M. Moskal, W. Beker, R. Roszak, E. P. Gajewska, A. Wołos, K. Molga, S. Szymkuć, B. A. Grzybowski, „Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution”, ChemRxiv. Preprint.

S. Szymkuć, E. P. Gajewska, K. Molga, A. Wołos, R. Roszak, W. Beker, M. Moskal, P. Dittwald, B. A. Grzybowski, „Computer-assisted planning of hydroxychloroquine’s syntheses commencing from inexpensive substrates and bypassing patented routes”, ChemRxiv. Preprint.

E. P. Gajewska, S. Szymkuć, P. Dittwald, M. Startek, O. Popik, J. Młynarski, B. A. Grzybowski, „Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses”, Chem

A. Wołos, R. Roszak, A. Żądło-Dobrowolska, W. Beker, B. Mikulak-Klucznik, G. Spólnik, M. Dygas, S. Szymkuć, B. A. Grzybowski, „Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry”, Science

W. Beker, A. Wołos, S. Szymkuć, B. A. Grzybowski, „Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks”, Nat. Mach. Intell.

S. Szymkuć, E. P. Gajewska, K. Molga, A. Wołos, R. Roszak, W. Beker, M. Moskal, P. Dittwald, B. A. Grzybowski , „Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir”, Chem. Sci.

B. A. Grzybowski, G. Grynkiewicz, „Old drugs in new therapeutic indications – the case of chloroquine”, Polish Technical Rev.

P. Borowiecki, N. Telatycka, M. Tataruch, A. Żądło‐Dobrowolska, T. Reiter, K. Schühle, J. Heider, M. Szaleniec, W. Kroutil, „Biocatalytic Asymmetric Reduction of γ‐Keto Esters to Access Optically Active γ‐Aryl‐γ‐butyrolactones”, Adv. Synth. Catal.

T. Badowski, E. P. Gajewska, K. Molga, B. A. Grzybowski, „Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning”, Angew. Chem. Int. Ed.

E. P. Gajewska, S. Szymkuć, P. Dittwald, M. Startek, O. Popik, J. Mlynarski, B. A. Grzybowski, „Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses”, Chem

R. Roszak, M. D. Bajczyk, E. P. Gajewska, R. Hołyst, B. A. Grzybowski, „Propagation of Oscillating Chemical Signals through Reaction Networks”, Angew .Chem .Int. Ed.

W. Beker, E. P. Gajewska, T. Badowski, B. A. Grzybowski, „Prediction of Major Regio-, Site-, and Diastereoisomers in Diels–Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors”, Angew .Chem. Int.Ed.

T. Badowski, K. Molga, B. A. Grzybowski, „Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans”, Chem. Sci.

W. Jaworski, S. Szymkuć, B. Mikulak-Klucznik, K. Piecuch, T. Klucznik, M. Kaźmierowski, J. Rydzewski, A. Gambin, B. A. Grzybowski, „Automatic mapping of atoms across both simple and complex chemical reactions”, Nat. Commun.

K. Molga, P. Dittwald, B. A. Grzybowski, „Navigating around patented routes by preserving specific motifs along computer-planned retrosynthetic pathways”, Chem

K. Molga, E. P. Gajewska, S. Szymkuć, B. A. Grzybowski, „The logic of translating chemical knowledge into machine-processable forms: A modern playground for physical-organic chemistry”, React. Chem. Eng.

R. Roszak, W. Beker, K. Molga, B. A. Grzybowski, „Rapid and Accurate Prediction of p Ka Values of C-H Acids Using Graph Convolutional Neural Networks”, J. Am. Chem. Soc.

K. Molga, P. Dittwald, B. A. Grzybowski, „Computational design of syntheses leading to compound libraries or isotopically labelled targets”, Chem. Sci.

M. Woźniak, A. Wołos, U. Modrzyk, R. L. Górski, J. Winkowski, M. Bajczyk, S. Szymkuć, B. A. Grzybowski, M. Eder „Linguistic measures of chemical diversity and chemical keywords in natural products, drugs, and libraries of small molecules”, Sci. Rep.

Q. Zhuang, Z. Yang, Y. I. Sobolev, W. Beker, J. Kong, B. A. Grzybowski, „Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions”, ACS Cat.

B. A. Grzybowski, S. Szymkuć, E. P. Gajewska, K. Molga, P. Dittwald, A. Wołos, T. Klucznik, „Chematica: A story of computer code that started to think like a chemist”, Chem

T. Klucznik, B. Mikulak-Klucznik, M. P. McCormack, H. Lima, S. Szymkuć, M. Bhowmick, K. Molga, Y. Zhou, L. Rickershauser, E. P. Gajewska, A.Toutchkine, P. Dittwald, M. P. Startek, G. J. Kirkovits, R. Roszak, A. Adamski, B. Sieredzińska, M. Milan, S. L. J. Trice, B. A. Grzybowski, „Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory”, Chem

M. D. Bajczyk, P. Dittwald, A. Wołos, S. Szymkuć, B. A. Grzybowski, „Discovery and enumeration of organic-chemical and biomimetic reaction cycles within the Network of Chemistry”, Angew. Chem. Int. Ed.

X. Zhao, B. Tu, M. Li, X. Feng, Y. Zhang, Q. Fang, T. Li, B. A. Grzybowski, Y. Yan, „Switchable counterion gradients around charged metallic nanoparticles enable reception of radio waves”, Science Advances

B. A. Grzybowski, S. Szymkuć, K. Molga, E. P. Gajewska, A. Wołos, „Synthetic design with the Chematica Program – The importance of accurate rules and of higher order logic”, Chimia (conference report)

G. Skoraczyński, P. Dittwald, B. Miasojedow, S. Szymkuć, E. P. Gajewska, B. A. Grzybowski, A. Gambin, „Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient?”, Sci. Rep.

S. Szymkuć, E. Gajewska, T. Klucznik, K. Molga, P. Dittwald, M. Startek, M. Bajczyk, B. A. Grzybowski, „Computer-assisted synthetic planning: The end of the beginning”, Angew. Chem. Int. Ed.