Zespół XI

08/03/2019
KierownikPublikacjeSkład ZespołuTematyka

Wspomagana komputerowo synteza organiczna

 

Kierownik:

Prof. dr Bartosz Grzybowski
e-mail: bartosz.grzybowski@icho.edu.pl
e-mail: nanogrzybowski@gmail.com

1995 B.Sc. in Chemistry, Yale University, New Haven, CT
1995 M.Sc. in Chemistry, Yale University, New Haven, CT
2000 Ph.D. in Chemistry, Harvard University, Cambridge, MA
2000–2001 Postdoctoral Fellow, Harvard University
2001–2003 Director of Research, Vitae Pharmaceuticals and Associate of the Department of Chemistry and Chemical Biology, Harvard University
2002–present Chief Scientific Officer, ProChimia Surfaces, Ltd.
2003–2007 Assistant Professor, Northwestern University, Department of Chemical and Biological Engineering and Department of Chemistry
2007–2009 Associate Professor, Northwestern University, Department of Chemical and Biological Engineering and Department of Chemistry
2009–2017 President of GSI, L.L.C.
2009–2014 Director of the DoE Energy Frontier Research Center (Non-Equilibrium Energy Research Center, Northwestern University)
2009–2014 Full Professor, Kenneth Burgess Chair in Physical Chemistry and Chemical Systems’ Engineering, Department of Chemical and Biological Engineering and Department of Chemistry
2014–present Distinguished Professor of Chemistry, UNIST
2015–present IBS Group Leader, IBS Center for Soft and Living Matter @ UNIST
2016–present Professor, Polish Academy of Sciences

Nagrody i wyróżnienia:

1995 Arthur Fleischer Award for Outstanding Performance in Chemistry, Yale University
1995 Honoris in Chimia, Yale University
1995 Summa cum Laude, Yale University
2003 Camille and Henry Dreyfus New Faculty Award
2006 National Science Foundation CAREER Award
2006 3M Non-Tenured Faculty Award
2006 Pew Scholar in the Biomedical Sciences
2006 2006 American Chemical Society Division of Colloid and Surface Chemistry Unilever Award
2007 Sloan Fellowship
2007 Camille Dreyfus Teacher-Scholar Award
2008 G. Kanig Award for Innovation (Verband für Polymerforschung, Germany)
2010 Soft Matter Award (Royal Society of Chemistry, UK)
2010 Saville Lecturership (Princeton University)
2010 Crano Distinguished Lectureship (American Chemical Society, Akron Section)
2010 American Institute of Chemical Engineers NSEF Young Investigator Award
2011 Centennial Year of Chemistry Distinguished Lecture (Wroclaw University, Poland)
2012 Excellence in Nanoscience Lectureship (EPFL, Switzerland)
2012 MESA Institute Annual Lecture (University of Twente, the Netherlands)
2012 ISIS Distinguished Lectureship (University of Strasbourg, France)
2013 Nanoscience Prize (International Society for Nanoscale Science, Computation and Engineering;
http://en.wikipedia.org/wiki/International_Society_for_Nanoscale_Science,_Computation,_and_Engineering)
2014 The Givaudan Lecture and the Bristol Synthesis Meeting
2015 Fellow of the Royal Society of Chemistry
2016 The Feynman Prize in Nanotechnology; https://en.wikipedia.org/wiki/Feynman_Prize_in_Nanotechnology
2018 WuXi Distinguished Lecturer (Shanghai, China)

Realizowane granty:

SYMFONIA NCN – (UMO-2014/12/W/ST5/00592) Rozwój „Komputerowej Lingwistyki Chemicznej” i jej zastosowanie do efektywnego planowania wieletapowych syntez chemicznych

Curriculum Vitae – PDF

W. Adamkiewicz, M. M. Siek, T. W. Mazur, S. Lach, B. Grzybowski, „Additive Contact Polarization of Nonferroelectric Polymers for Patterning of Multilevel Memory Elements”, ACS Appl. Mater. Interfaces, 2020, 12, 1504-1510

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, 2020, 588, 83-88

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, 2020, 586, 57-63

X. Sheng, Masoud Kazemi, A. Żądło-Dobrowolska, W.g Kroutil, F. Himo, „Mechanism of Biocatalytic Friedel–Crafts Acylation by Acyltransferase from Pseudomonas protegens”, ACS Catal. 2020, 10, 1, 570–577

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., 362(10), 2012-2029

A. Żądło‐Dobrowolska, W. Kroutil, „Other Carbon–Nitrogen Bond‐Forming Biotransformations”, Applied Biocatalysis: The Chemist’s Enzyme Toolbox, 193-236

M. Moskal, W. Beker, R. Roszak, E. P. Gajewska, A. Wołos, K. Molga, S. Szymkuć, B. Grzybowski, „Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution”, ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12084690.v1

S. Szymkuć, E. P. Gajewska, K. Molga, A. Wołos, R. Roszak, W. Beker, M. Moskal, P. Dittwald, B. Grzybowski, „Computer-assisted planning of hydroxychloroquine’s syntheses commencing from inexpensive substrates and bypassing patented routes”, ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.12026439.v1

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”, 2020, 6, 280-293

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 2020, 369, eaaw1951.

W. Beker, A. Wołos, S. Szymkuć, B. A. Grzybowski, „Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks”, Nat. Mach. Intell., 2020, 2, 457–465

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., 2020, 11, 6736-6744

B. A. Grzybowski, G. Grynkiewicz, „Old drugs in new therapeutic indications – the case of chloroquine”, Polish Technical Review, 2020, 1, 5-10

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., 2020, 362, 2012-2029

X. Sheng, M. Kazemi, A. Żądło-Dobrowolska, W. Kroutil, F. Himo, „Mechanism of Biocatalytic Friedel–Crafts Acylation by Acyltransferase from Pseudomonas protegens”, ACS Catal., 2020, 10, 570-577

T. Badowski, E. Gajewska, K. Molga, B. Grzybowski, „Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning”, Angew. Chem. Int. Ed., 2020, 59, 725–730.

2019

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, 2019, https://doi.org/10.1016/j.chempr.2019.11.016.

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., 2019, 58, 4520–4525.

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., 2019, 58,4515 –4519.

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., 2019, 10, 4640-4651.

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., 2019, 10, 1434.

K. Molga, P. Dittwald, B.A. Grzybowski, „Navigating around patented routes by preserving specific motifs along computer-planned retrosynthetic pathways”, Chem, 2019, 5, 460–473.

K. Molga, E. Gajewska, S. Szymkuć, B. Grzybowski, „The logic of translating chemical knowledge into machine-processable forms: A modern playground for physical-organic chemistry”, React. Chem. Eng., 2019, 4, 1506-1521.

R. Roszak, W. Beker, K. Molga, B. Grzybowski, „Rapid and Accurate Prediction of p Ka Values of C-H Acids Using Graph Convolutional Neural Networks”, J. Am. Chem. Soc., 2019, 141, 17142-17149.

K. Molga, P. Dittwald, B. Grzybowski, „Computational design of syntheses leading to compound libraries or isotopically labelled targets”, Chem. Sci., 2019, 10, 9219-9232.

2018

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., 2018, 8, 7598.

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., 2018, 8, 7469-7474.

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, 2018, 4, 390-398.

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, 2018, 4, 522-532.

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., 2018, 57, 2367-2371.

X. Zhao, B. Tu, M. Li, X. Feng, Y. Zhang, Q. Fang, T. Li, B. Grzybowski, Y. Yan, „Switchable counterion gradients around charged metallic nanoparticles enable reception of radio waves”, Science Advances, 2018, 4, 10, eaau3546.

2017

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, 2017, 71, 512, (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., 2017, 7, #3582.

2016

S. Szymkuc, E. Gajewska, T. Klucznik, K. Molga, P. Dittwald, M. Startek, M Bajczyk, B.A. Grzybowski, „Computer-assisted organic synthesis: The end of the beginning”, Angew. Chem. Int. Ed., 2016, 55, 5904-5937.

 
Spis Publikacji w PDF

Profeosrzy:

Prof. Bartosz Grzybowski

Asystenci:

Dr Patrycja Gołębiowska

Dr Tomasz Klucznik

Dr Anna Żądło-Dobrowolska

Mgr inż. Barbara Mikulak-Klucznik

Mgr inż. Agnieszka Wołos

Doktoranci:

Mgr Yasemin Bilgi

Mgr inż. Aleksandra Kęciek

Mgr Ahmad Makkawi

Mgr Raveena

Tematyka badań:

Tematyka badawcza zespołu obejmuje wspomaganą komputerowo syntezę organiczną. Koncentrujemy się na rozwoju modeli obliczeniowych (w tym heurystycznych, sztucznej inteligencji i uczenia maszynowego) do wspomagania syntezy; dążymy również do ich walidacji eksperymentalnej, wykonując syntezę totalną zaplanowaną przez komputer. Nasze badania obejmują ponadto automatyzację syntezy organicznej za pomocą systemów robotycznych. Jesteśmy zespołem ok. 15-20 młodych naukowców. Naszym celem jest podejmowanie problemów, których rozwiązania mogą mieć przełomowy wpływ na współczesną naukę i technologię.

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