Structural Insights into Cold-Active Lipase from Glaciozyma antarctica PI12: Alphafold2 Prediction and Molecular Dynamics Simulation.

Autor: Matinja AI; Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Department of Biochemistry, Faculty of Science, Bauchi State University, Gadau, 751105, Nigeria., Kamarudin NHA; Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Centre of Foundation Studies for Agricultural Science, Universiti Putra Malaysia, 43400, Serdang, Malaysia., Leow ATC; Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Enzyme Technology and X-ray Crystallography Laboratory, VacBio 5, Institute of Bioscience, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Department of Cell and Molecular Biology, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400 UPM, Serdang, Malaysia., Oslan SN; Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Enzyme Technology and X-ray Crystallography Laboratory, VacBio 5, Institute of Bioscience, Universiti Putra Malaysia, 43400, Serdang, Malaysia.; Department of Biochemistry, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia., Ali MSM; Enzyme and Microbial Technology Research Centre, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia. mshukuri@upm.edu.my.; Enzyme Technology and X-ray Crystallography Laboratory, VacBio 5, Institute of Bioscience, Universiti Putra Malaysia, 43400, Serdang, Malaysia. mshukuri@upm.edu.my.; Department of Biochemistry, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400, Serdang, Malaysia. mshukuri@upm.edu.my.

Publikováno v: Journal of molecular evolution [J Mol Evol] 2024 Dec; Vol. 92 (6), pp. 944-963. Date of Electronic Publication: 2024 Nov 16.

Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules.

Autor: Uhliar, Matej¹ (AUTHOR) matej.uhliar@stuba.sk

Publikováno v: Acta Chimica Slovaca. Jan2024, Vol. 17 Issue 1, p1-11. 11p.

The Eighth Central European Conference "Chemistry towards Biology": Snapshot.

Autor: Perczel A; Laboratory of Structural Chemistry and Biology and MTA-ELTE Protein Modeling Research Group at the Institute of Chemistry, Eötvös Loránd University, 1518, 112, PO Box 32, H-1053 Budapest, Hungary. perczel@chem.elte.hu., Atanasov AG; Department of Pharmacognosy, Faculty of Life Sciences, University of Vienna, Althanstrasse 14, 1090 Vienna, Austria. atanas.atanasov@univie.ac.at.; Institute of Genetics and Animal Breeding of the Polish Academy of Sciences, ul. Postepu 36A, 05552 Jastrzebiec, Poland. atanas.atanasov@univie.ac.at., Sklenář V; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. vladimir.sklenar@ceitec.muni.cz., Nováček J; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. jiri.novacek@ceitec.muni.cz., Papoušková V; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. veronika.papouskova@ceitec.muni.cz., Kadeřávek P; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. kada@ncbr.muni.cz., Žídek L; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. lukas.zidek@ceitec.muni.cz., Kozłowski H; Department of Biological Chemistry, Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland. henryk.kozlowski@chem.uni.wroc.pl., Wątły J; Department of Biological Chemistry, Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland. joanna.watly@chem.uni.wroc.pl., Hecel A; Department of Biological Chemistry, Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland. aleksandra.hecel@chem.uni.wroc.pl., Kołkowska P; Department of Biological Chemistry, Faculty of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland. paulina.kolkowska@chem.uni.wroc.pl., Koča J; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. jkoca@ceitec.cz.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. jkoca@ceitec.cz., Svobodová-Vařeková R; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. svobodova@chemi.muni.cz.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. svobodova@chemi.muni.cz., Pravda L; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. luky.pravda@gmail.com.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. luky.pravda@gmail.com., Sehnal D; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. david.sehnal@gmail.com.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. david.sehnal@gmail.com., Horský V; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. vl.horsky@gmail.com.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. vl.horsky@gmail.com., Geidl S; Central European Institute of Technology, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. geidl.stanislav@gmail.com.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 62500 Brno, Czech Republic. geidl.stanislav@gmail.com., Enriz RD; Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700 San Luis, Argentina. denriz@unsl.edu.ar.; Instituto Multidisciplinario de Investigaciones Biológicas de San Luis, Ejercito de Los Andes 950, 5700 San Luis, Argentina. denriz@unsl.edu.ar., Matějka P; Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology, Technická 5, 16628 Prague 6, Czech republic. pavel.matejka@vscht.cz., Jeništová A; Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology, Technická 5, 16628 Prague 6, Czech republic. adela.jenistova@vscht.cz., Dendisová M; Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology, Technická 5, 16628 Prague 6, Czech republic. marcela.dendisova@vscht.cz., Kokaislová A; Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology, Technická 5, 16628 Prague 6, Czech republic. alzbeta.kokaislova@vscht.cz., Weissig V; Department of Medical Chemistry, College of Pharmacy Glendale, Midwestern University, 19555 N. 59th Avenue, Glendale, 85308 AZ, USA. vweiss@midwestern.edu., Olsen M; Department of Medical Chemistry, College of Pharmacy Glendale, Midwestern University, 19555 N. 59th Avenue, Glendale, 85308 AZ, USA. molsen@midwestern.edu., Coffey A; Department of Biological Sciences, Cork Institute of Technology, Bishopstown, T12 P928 Cork, Ireland. aidan.coffey@cit.ie., Ajuebor J; Department of Biological Sciences, Cork Institute of Technology, Bishopstown, T12 P928 Cork, Ireland. jude.ajuebor@mycit.ie., Keary R; Department of Biological Sciences, Cork Institute of Technology, Bishopstown, T12 P928 Cork, Ireland. ruth.keary@mycit.ie., Sanz-Gaitero M; Departamento de Estructura de Macromoleculas, Centro Nacional de Biotecnologia, Calle Darwin 3, 28049 Madrid, Spain. msanz@cnb.csic.es., van Raaij MJ; Departamento de Estructura de Macromoleculas, Centro Nacional de Biotecnologia, Calle Darwin 3, 28049 Madrid, Spain. mjvanraaij@cnb.csic.es., McAuliffe O; Biotechnology Department, Teagasc, Moorepark Food Research Centre, Fermoy, P61 C996 Co. Cork, Ireland. olivia.mcauliffe@teagasc.ie., Waltenberger B; Department of Pharmacognosy, Institute of Pharmacy, University of Innsbruck, Innrain 80-82/IV, 6020 Innsbruck, Austria. birgit.waltenberger@uibk.ac.at., Mocan A; Department of Pharmaceutical Botany, Iuliu Hațieganu University of Medicine and Pharmacy, 8 Victor Babes, 400012 Cluj-Napoca, Romania. mocan.andrei@umfcluj.ro., Šmejkal K; Department of Natural Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences Brno, Palackého 1, 61242 Brno, Czech Republic. karel.mejkal@post.cz., Heiss EH; Department of Pharmacognosy, Faculty of Life Sciences, University of Vienna, Althanstrasse 14, 1090 Vienna, Austria. elke.heiss@univie.ac.at., Diederich M; Department of Pharmacy, College of Pharmacy, Seoul National University, 1 Gwanak-ro, 08826 Seoul, Korea. marcdiederich@snu.ac.kr., Musioł R; Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland. robert.musiol@us.edu.pl., Košmrlj J; Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, 1000 Ljubljana, Slovenia. janez.kosmrlj@fkkt.uni-lj.si., Polański J; Institute of Chemistry, University of Silesia, Szkolna 9, 40007 Katowice, Poland. polanski@us.edu.pl., Jampílek J; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Comenius University, Odbojárov 10, 83232 Bratislava, Slovakia. josef.jampilek@gmail.com.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2016 Oct 17; Vol. 21 (10). Date of Electronic Publication: 2016 Oct 17.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

Autor: Ionescu CM; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic., Sehnal D; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic.; Faculty of Informatics, Masaryk University, Botanická 68a, 602 00 Brno, Czech Republic., Falginella FL; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic., Pant P; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Pravda L; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Bouchal T; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Svobodová Vařeková R; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Geidl S; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Koča J; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic.

Publikováno v: Journal of cheminformatics [J Cheminform] 2015 Oct 22; Vol. 7, pp. 50. Date of Electronic Publication: 2015 Oct 22 (Print Publication: 2015).

ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank.

Autor: Sehnal D; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic Faculty of Informatics, Masaryk University Brno, Botanická 68a, 602 00 Brno, Czech Republic., Svobodová Vařeková R; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Pravda L; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Ionescu CM; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic., Geidl S; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Horský V; Faculty of Informatics, Masaryk University Brno, Botanická 68a, 602 00 Brno, Czech Republic., Jaiswal D; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic., Wimmerová M; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic., Koča J; CEITEC-Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno, Czech Republic National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlářská 2, 611 37 Brno, Czech Republic Jaroslav.Koca@ceitec.muni.cz.

Publikováno v: Nucleic acids research [Nucleic Acids Res] 2015 Jan; Vol. 43 (Database issue), pp. D369-75. Date of Electronic Publication: 2014 Nov 11.