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

Autor: Beker W; Wroclaw University of Science and Technology, Wroclaw, Poland., Sokalski WA; Wroclaw University of Science and Technology, Wroclaw, Poland.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2020 May 12; Vol. 16 (5), pp. 3420-3429. Date of Electronic Publication: 2020 Apr 23.

Quantitative classification of covalent and noncovalent H-bonds

Autor: Sławomir J. Grabowski, Dyguda E, Jerzy Leszczynski, Sokalski Wa

Publikováno v: The journal of physical chemistry. B. 110(13)

The covalent nature of interactions within various hydrogen bonded molecular aggregates has been characterized by the two entirely different computational methods: Bader analysis of the electron density and variation-perturbation partitioning of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6dd65ad8bffe9ce29d4bb3629c240015
https://pubmed.ncbi.nlm.nih.gov/16570938

Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition.

Autor: Jedwabny W; Department of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland., Panecka-Hofman J; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany.; Centre of New Technologies, University of Warsaw, Warsaw, Poland., Dyguda-Kazimierowicz E; Department of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland. Edyta.Dyguda@pwr.edu.pl., Wade RC; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany.; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Germany.; Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany., Sokalski WA; Department of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland.

Publikováno v: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2017 Aug; Vol. 31 (8), pp. 715-728. Date of Electronic Publication: 2017 Jul 07.

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

Autor: Beker W; Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology , Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland., van der Kamp MW; School of Biochemistry, Biomedical Sciences Building, University Walk , Bristol BS8 1TD, United Kingdom.; BrisSynBio Synthetic Biology Research Centre, Life Sciences Building, Tyndall Avenue, University of Bristol , Bristol BS8 1TQ, United Kingdom.; Centre of Computational Chemistry, School of Chemistry, Cantock's Close, University of Bristol , Bristol BS8 1TS, United Kingdom., Mulholland AJ; BrisSynBio Synthetic Biology Research Centre, Life Sciences Building, Tyndall Avenue, University of Bristol , Bristol BS8 1TQ, United Kingdom.; Centre of Computational Chemistry, School of Chemistry, Cantock's Close, University of Bristol , Bristol BS8 1TS, United Kingdom., Sokalski WA; Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology , Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Feb 14; Vol. 13 (2), pp. 945-955. Date of Electronic Publication: 2017 Feb 02.

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