Artikkelit, joihin on yleisen käytön mandaatti - Saulius GrazulisLisätietoja
Ei saatavilla missään: 6
Crystallography open database (COD)
S Gražulis, A Merkys, A Vaitkus
Handbook of materials modeling: Methods: Theory and modeling, 1863-1881, 2020
Mandaatit: European Commission
Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms
A Zakšauskas, E Čapkauskaitė, L Jezepčikas, V Linkuvienė, V Paketurytė, ...
European journal of medicinal chemistry 185, 111825, 2020
Mandaatit: Research Council of Lithuania, European Commission
Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases
A Zakšauskas, E Čapkauskaitė, L Jezepčikas, V Linkuvienė, M Kišonaitė, ...
European journal of medicinal chemistry 156, 61-78, 2018
Mandaatit: Research Council of Lithuania
Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases
D Baronas, V Dudutienė, V Paketurytė, V Kairys, A Smirnov, ...
European Biophysics Journal 50, 993-1011, 2021
Mandaatit: Research Council of Lithuania, European Commission
Combinatorial Design of Isoform‐Selective N‐Alkylated Benzimidazole‐Based Inhibitors of Carbonic Anhydrases
E Čapkauskaitė, V Linkuvienė, A Smirnov, G Milinavičiūtė, DD Timm, ...
ChemistrySelect 2 (19), 5360-5371, 2017
Mandaatit: Research Council of Lithuania
Crystal structure of restriction endonuclease Kpn2I of CCGG-family
E Manakova, M Mikutenaite, D Golovenko, S Gražulis, G Tamulaitiene
Biochimica et Biophysica Acta (BBA)-General Subjects 1865 (8), 129926, 2021
Mandaatit: Research Council of Lithuania, European Commission
Saatavilla jossain: 36
AceDRG: a stereochemical description generator for ligands
F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ...
Biological Crystallography 73 (2), 112-122, 2017
Mandaatit: Research Council of Lithuania, UK Biotechnology and Biological Sciences …
Validation of the crystallography open database using the crystallographic information framework
A Vaitkus, A Merkys, S Gražulis
Applied Crystallography 54 (2), 661-672, 2021
Mandaatit: Research Council of Lithuania
COD:: CIF:: Parser: an error-correcting CIF parser for the Perl language
A Merkys, A Vaitkus, J Butkus, M Okulič-Kazarinas, V Kairys, S Gražulis
Applied Crystallography 49 (1), 292-301, 2016
Mandaatit: Research Council of Lithuania
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database
M Quirós, S Gražulis, S Girdzijauskaitė, A Merkys, A Vaitkus
Journal of cheminformatics 10 (1), 23, 2018
Mandaatit: Government of Spain
OPTIMADE, an API for exchanging materials data
CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ...
Scientific data 8 (1), 217, 2021
Mandaatit: US National Science Foundation, US Department of Energy, Swiss National …
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
A Merkys, A Vaitkus, A Grybauskas, A Konovalovas, M Quirós, S Gražulis
Journal of cheminformatics 15 (1), 25, 2023
Mandaatit: Research Council of Lithuania
Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification
Y El Mendili, A Vaitkus, A Merkys, S Gražulis, D Chateigner, F Mathevet, ...
Applied Crystallography 52 (3), 618-625, 2019
Mandaatit: European Commission
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
A Vaitkus, A Merkys, T Sander, M Quirós, PA Thiessen, EE Bolton, ...
Journal of Cheminformatics 15 (1), 123, 2023
Mandaatit: US National Institutes of Health, Research Council of Lithuania
Thermodynamic, kinetic, and structural parameterization of human carbonic anhydrase interactions toward enhanced inhibitor design
V Linkuvienė, A Zubrienė, E Manakova, V Petrauskas, L Baranauskienė, ...
Quarterly reviews of biophysics 51, e10, 2018
Mandaatit: Research Council of Lithuania
Crystallography and databases
I Bruno, S Gražulis, JR Helliwell, SN Kabekkodu, B McMahon, ...
Data Science Journal 16, 38-38, 2017
Mandaatit: US National Science Foundation, US Department of Energy, US National …
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
A Merkys, N Mounet, A Cepellotti, N Marzari, S Gražulis, G Pizzi
Journal of Cheminformatics 9 (1), 56, 2017
Mandaatit: Swiss National Science Foundation, European Commission
Intrinsic Thermodynamics and Structures of 2, 4‐and 3, 4‐Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases
A Zubrienė, A Smirnov, V Dudutienė, DD Timm, J Matulienė, ...
ChemMedChem 12 (2), 161-176, 2017
Mandaatit: Research Council of Lithuania
Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV
A Mickevičiūtė, DD Timm, M Gedgaudas, V Linkuvienė, Z Chen, ...
European Biophysics Journal 47, 271-290, 2018
Mandaatit: US National Institutes of Health, Research Council of Lithuania
Validation and extraction of molecular-geometry information from small-molecule databases
F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ...
Biological Crystallography 73 (2), 103-111, 2017
Mandaatit: Research Council of Lithuania, UK Biotechnology and Biological Sciences …
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