Grzybowski Group Publications : 2020s   




One-Pot, Three-Phase Recycling of Metals from Li-Ion Batteries in Rotating, Concentric-Liquid Reactors

Cristobal Quintana, Olgierd Cybulski, Barbara Mikulak-Klucznik, Tomasz Klucznik & Bartosz A. Grzybowski

Advanced Materials, First published: 16 March 2023 




On-nanoparticle monolayers as a solute-specific, solvent-like phase

Juan C. Ahumada, Guillermo A. Ahumada , Yaroslav Sobolev , Minju Kim, and Bartosz A. Grzybowski 

 Nanoscale, In Press (2023). DOI: 10.1039/D2NR06341G 




Network search algorithms and scoring functions for advanced-level computerized synthesis planning

Bartosz A. Grzybowski, Tomasz Badowski, Karol Molga, and Sara Szymkuc. 

WIREs Comput. Mol. Sci. 13, e1630 (2023). REVIEW

First published: 16 June 2022 





AlphaFold2 can predict structural and phenotypic effects of single mutations

John M. McBride, Konstantin Polev, Vladimir Reinharz, Bartosz A. Grzybowski, and Tsvi Tlusty.

arXiv preprint arXiv:2204.06860 (2022). 



Protocol and Software for Automated Detection of Lysosome Active "Runs" and "Flights" with Wavelet Transform Approach

Kandere-Grzybowska, K.*, Polev, K., Kolygina, D.V., Grzybowski, B.A. (2023).  

In: Kalyuzhny, A.E. (eds) Signal Transduction Immunohistochemistry. Methods in Molecular Biology, vol 2593. Humana, New York, NY. 






Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

Nicholas H. Angello, Vandana Rathore, Wiktor Beker, Agnieszka Wolos, Edward R. Jira, Tony C. Wu, Charles M. Schroeder, Alan Aspuru-Guzik,

Bartosz A. Grzybowski*, and Martin D. Burke*

Science 378, 399-495 (2022).



Charge mosaics on contact-electrified dielectrics result from polarity-inverting discharges

Yaroslav I. Sobolev, Witold Adamkiewicz, Marta Siek & Bartosz A. Grzybowski*.

Nat. Phys. 18, 1347-1355 (2022). COVER ART



Proving Cooperativity of a Catalytic Reaction by Means of Nanoscale Geometry: The Case of Click Reaction

Cristobal Quintana, Juan C. Ahumada, Guillermo Ahumada, Yaroslav Sobolev, Minju Kim, Atabay Allamyradov, and Bartosz A. Grzybowski.

J. Am. Chem. Soc. 144, 11238 - 11245 (2022). 




Computer-designed repurposing of chemical wastes into drugs

Agnieszka Wolos, Dominik Koszelewski, Rafal Roszak, Sara Szymkuc, Martyna Moskal, Ryszard Ostaszewski, Brenden T. Herrera, Josef M. Maier, Gordon Brezicki, Jonathon Samuel, Justin A. M. Lummiss, D. Tyler McQuade, Luke Rogers & Bartosz A. Grzybowski*  

Nature 604, 668-676 (2022).




Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki-Miyaura Coupling

Wiktor Beker, Rafal Roszak, Agnieszka Wolos, Nicholas H. Angello, Vandana Rathore, Martin D. Burke*, and Bartosz A. Grzybowski*. J. Am. Chem. Soc. 144, 4819-4827 (2022). 




Materials, assemblies and reaction systems under rotation
Bartosz A. Grzybowski*, Yaroslav I. Sobolev, Olgierd Cybulski & Barbara Mikulak-Klucznik
Nat. Rev. Mater. (2022).  REVIEW, COVER ART



Large-Scale, Wavelet-Based Analysis of Lysosomal Trajectories and Co-Movements of Lysosomes with Nanoparticle Cargos

Polev, K., Kolygina, D.V., Kandere-Grzybowska, K*. & Grzybowski, B.A*. 

Cells 11, 270 (2022).



A computer algorithm to discover iterative sequences of organic reactions

Karol Molga, Sara Szymkuc, Patrycja Golebiowska, Oskar Popik, Piotr Dittwald, Martyna Moskal, Rafal Roszak, Jacek Mlynarski & Bartosz A. Grzybowski*   

Nat. Synth. 1, 49-58 (2022). COVER ART





Is organic chemistry really growing exponentially?

Sara Szymkuc, Tomasz Badowski, Bartosz A. Grzybowski* 

Angew. Chem. Int. Ed. 133, 26430-26436 (2021).



An Electrocatalytic Reaction As a Basis for Chemical Computing in Water Droplets

Zhijie Yang, Qiang Zhuang, Yong Yan, Guillermo Ahumada, and Bartosz A. Grzybowski*

J. Am. Chem. Soc. 143, 16908-16912 (2021). 




Stimuli-responsive granular crystals assembled by dipolar and multipolar interactions

Konstantin Polev, Valentin Visyn, Witold Adamkiewicz, Yaroslav I. Sobolev & Bartosz A. Grzybowski*

Soft Matter 17, 8595-8604 (2021). COVER ART 

Graphical abstract: Stimuli-responsive granular crystals assembled by dipolar and multipolar interactions



Self-Assembling Films of Covalent Organic Frameworks Enable Long-Term, Efficient Cycling of Zinc-Ion Batteries

Jun Heuk Park, Myung-Jun Kwak, Chihyun Hwang, Kyeong-Nam Kang, Nian Liu, Ji-Hyun Jang*, Bartosz A. Grzybowski*

Advanced Materials 33, 2101726, (2021).



Mixed-Charge Nanocarriers Allow for Selective Targeting of Mitochondria by Otherwise Nonselective Dyes

D. V. Kolygina, M. Siek, M. Borkowska, G. Ahumada, P. Barski, D. Witt, A.-Y. Jee, H. Miao, J. C. Ahumada, S. Granick, K. Kandere-Grzybowska*, and B. A. Grzybowski*

ACS Nano 15,  11470-11490 (2021).




Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions

M. Moskal, W. Beker, S. Szymkuc, B. A. Grzybowski*

Angew. Chem. Int. Ed. 60, 1-7 (2021)




Transistors and logic circuits based on metal nanoparticles and ionic gradients

Xing Zhao, Liu Yang, Jiahui Guo, Tao Xiao, Yi Zhou, Yuchun Zhang, Bin Tu, Tiehu Li, Bartosz A. Grzybowski, Yong Yan

Nature Electronics 4, 109-115 (2021)




On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective

M. Kim, M. Dygas, Y. I. Sobolev, W. Beker, Q. Zhuang, T. Klucznik, G. Ahumada, J.C. Ahumada & B. A. Grzybowski*

J. Am. Chem. Soc. 143, 1807-1815 (2021)




Chemist Ex Machina: Advanced Synthesis Planning by Computers

K. Molga, S. Szymkuc, B.A. Grzybowski* 

Acc. Chem. Res. 54, 1094-1106 (2021) COVER ART




Synthetic planning, reaction discovery and design of chemical systems using computers

B. A. Grzybowski* 

Proc. 25th Solvay Conf. Chem. (2021, in press) 





Engines of discovery: Computers in advanced synthesis planning and identification of drug candidates.

Bartosz A. Grzybowski.  ACM. 1:42-49 (2020). DOI: 10.51167/acm00010 



Mixed-Charge, pH-Responsive Nanoparticles for Selective Interactions with Cells, Organelles, and Bacteria

Marta Siek, Kristiana Kandere-Grzybowska*, and Bartosz A. Grzybowski*

Acc. Mater. Res. 1, 188-200 (2020) 



Computational planning of the synthesis of complex natural products

Barbara Mikulak-Klucznik, Patrycja Golebiowska, Alison A. Bayly, Oskar Popik, Tomasz Klucznik, Sara Szymkuc, Ewa P. Gajewska, Piotr Dittwald, Olga Staszewska-Krajewska, Wiktor Beker, Tomasz Badowski, Karl A. Scheidt, Karol Molga*, Jacek Mlynarski*, Milan Mrksich* and Bartosz A. Grzybowski*

Nature 588, 83-88 (2020)




Concentric liquid reactors for chemical synthesis and separation

Olgierd Cybulski, Miroslaw Dygas, Barbara Mikulak-Klucznik, Marta Siek, Tomasz Klucznik, Seong Yeol Choi, Robert J. Mitchell, Yaroslav I. Sobolev and Bartosz A. Grzybowski*

Nature 586, 57-63 (2020) COVER ART



Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

Agnieszka Wolos, Rafal Roszak, Anna Zadlo-Dobrowolska, Wiktor Beker, Barbara Mikulak-Klucznik, Grzegorz Spolnik, Miroslaw Dygas, Sara Szymkuc* and Bartosz A. Grzybowski*

Science 369, 1955 (2020) 




Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks

Wiktor Beker, Agnieszka Wolos, Sara Szymkuc and Bartosz A. Grzybowski*

Nature Machine Intelligence 2, 457-465 (2020)




Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity ...

Martyna Moskal, Wiktor Beker, Rafal Roszak, Ewa P. Gajewska, Agnieszka Wolos, Karol Molga, Sara Szymkuc, Grzegorz Grynkiewicz and Bartosz A. Grzybowski*

ChemRxiv (2020) 



Targeted crystallization of mixed-charge nanoparticles in lysosomes induces selective death of cancer cells

Magdalena Borkowska, Marta Siek, Diana V. Kolygina, Yaroslav I. Sobolev, Slawomir Lach, Sumit Kumar, Yoon-Kyoung Cho, Kristiana Kandere-Grzybowska* & Bartosz A. Grzybowski*

Nature Nanotechnology 15, 331-341 (2020) COVER ART




Enhancing crystal growth using polyelectrolyte solutions and shear flow

Jian-Ke Sun, Yaroslav I. Sobolev, Weiyi Zhang, Qiang Zhuang and Bartosz A. Grzybowski*

Nature 579, 73-79 (2020)




Shaping Microcrystals of Metal-Organic Frameworks by Reaction-Diffusion

Jun Heuk Park, Jan Paczesny, Namhun Kim and Bartosz A. Grzybowski*

Angew. Chem. Int. Ed59, 10301 (2020)




Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses

Ewa P.Gajewska, SaraSzymkuc, PiotrDittwald, Michal Startek, Oskar Popik, Jacek Mlynarski* and Bartosz A. Grzybowski*
Chem 6, 3-4 (2020)




Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning

Tomasz Badowski, Ewa P. Gajewska, Karol Molga and Bartosz A. Grzybowski*

Angew. Chem. Int. Ed59, 725 (2020)




Old drugs in new therapeutic indications - the case of chloroquine

Grzybowski, Bartosz A., Grynkiewicz, Grzegorz

Polish Technical Review 1, 5-10 (2020) COVER ART



Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

Sara Szymkuc, Ewa P. Gajewska, Karol Molga, Agnieszka Wolos, Rafal Roszak, Wiktor Beker, Martyna Moskal, Piotr Dittwald and Bartosz A. Grzybowski*

Chem. Sci. 11, 6736-6744 (2020)




Additive Contact Polarization of Nonferroelectric Polymers for Patterning of Multilevel Memory Elements

Witold Adamkiewicz, Marta M. Siek, Tomasz W. Mazur, Slawomir Lach, and Bartosz A. Grzybowski*

ACS Applied Materials & Interfaces, 12, 1504-1510 (2020)



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