Beker W - Search Results

1

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

Beker W, Langner KM, Dyguda-Kazimierowicz E, Feliks M, Sokalski WA. Beker W, et al. J Comput Chem. 2013 Aug 5;34(21):1797-9. doi: 10.1002/jcc.23326. Epub 2013 May 21. J Comput Chem. 2013. PMID: 23696072

2

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.

Giedroyć-Piasecka W, Dyguda-Kazimierowicz E, Beker W, Mor M, Lodola A, Sokalski WA. Giedroyć-Piasecka W, et al. Among authors: beker w. J Phys Chem B. 2014 Dec 26;118(51):14727-36. doi: 10.1021/jp5059287. Epub 2014 Dec 10. J Phys Chem B. 2014. PMID: 25420234

3

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

Beker W, van der Kamp MW, Mulholland AJ, Sokalski WA. Beker W, et al. J Chem Theory Comput. 2017 Feb 14;13(2):945-955. doi: 10.1021/acs.jctc.6b01131. Epub 2017 Feb 2. J Chem Theory Comput. 2017. PMID: 28103023

4

Predicting substituent effects on activation energy changes by static catalytic fields.

Chojnacka M, Feliks M, Beker W, Sokalski WA. Chojnacka M, et al. Among authors: beker w. J Mol Model. 2017 Dec 22;24(1):28. doi: 10.1007/s00894-017-3559-6. J Mol Model. 2017. PMID: 29274012 Free PMC article.

5

Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields.

Beker W, Sokalski WA. Beker W, et al. J Chem Theory Comput. 2020 May 12;16(5):3420-3429. doi: 10.1021/acs.jctc.0c00139. Epub 2020 Apr 23. J Chem Theory Comput. 2020. PMID: 32282205 Free PMC article.

6

Reactivity patterns of imidazole, oxazole, and thiazole as reflected by the polarization justified Fukui functions.

Beker W, Szarek P, Komorowski L, Lipiński J. Beker W, et al. J Phys Chem A. 2013 Feb 21;117(7):1596-600. doi: 10.1021/jp309390j. Epub 2013 Jan 31. J Phys Chem A. 2013. PMID: 23327161

7

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

Kim M, Dygas M, Sobolev YI, Beker W, Zhuang Q, Klucznik T, Ahumada G, Ahumada JC, Grzybowski BA. Kim M, et al. Among authors: beker w. J Am Chem Soc. 2021 Feb 3;143(4):1807-1815. doi: 10.1021/jacs.0c09408. Epub 2021 Jan 20. J Am Chem Soc. 2021. PMID: 33471520

8

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

Beker W, Roszak R, Wołos A, Angello NH, Rathore V, Burke MD, Grzybowski BA. Beker W, et al. J Am Chem Soc. 2022 Mar 23;144(11):4819-4827. doi: 10.1021/jacs.1c12005. Epub 2022 Mar 8. J Am Chem Soc. 2022. PMID: 35258973 Free PMC article.

9

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

Szymkuć S, Gajewska EP, Molga K, Wołos A, Roszak R, Beker W, Moskal M, Dittwald P, Grzybowski BA. Szymkuć S, et al. Among authors: beker w. Chem Sci. 2020 Jun 10;11(26):6736-6744. doi: 10.1039/d0sc01799j. eCollection 2020 Jul 14. Chem Sci. 2020. PMID: 33033595 Free PMC article.

10

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors.

Beker W, Gajewska EP, Badowski T, Grzybowski BA. Beker W, et al. Angew Chem Int Ed Engl. 2019 Mar 26;58(14):4515-4519. doi: 10.1002/anie.201806920. Epub 2018 Dec 4. Angew Chem Int Ed Engl. 2019. PMID: 30398688

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