VU Matematikos ir informatikos instituto autoriaus 'Saulius Gražulis' publikacijų sąrašas
pagal Lietuvos akademinių bibliotekų tinklo (LABT) publikacijų bazes VUB [nuo 2011 m. iki dabar] ir LMAVB [iki 2010 m. imtinai]:

Eil. Nr. Publikacija
1Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius. Validation of the crystallography open database using the crystallographic information framework // Journal of applied crystallography. Chester : International Union of Crystallography. ISSN 0021-8898. eISSN 1600-5767. 2021, vol. 54, Pt 2, p. 661-672. DOI: 10.1107/S1600576720016532.
2Andersen, Casper W; Armiento, Rickard; Blokhin, Evgeny; Conduit, Gareth J; Dwaraknath, Shyam; Evans, Matthew L; Fekete, Ádám; Gopakumar, Abhijith; Gražulis, Saulius; Merkys, Andrius; Mohamed, Fawzi; Oses, Corey; Pizzi, Giovanni; Rignanese, Gian-Marco; Scheidgen, Markus; Talirz, Leopold; Toher, Cormac; Winston, Donald; Aversa, Rossella; Choudhary, Kamal; Colinet, Pauline; Curtarolo, Stefano; Di Stefano, Davide; Draxl, Claudia; Er, Suleyman; Esters, Marco; Fornari, Marco; Giantomassi, Matteo; Govoni, Marco; Hautier, Geoffroy; Hegde, Vinay; Horton, Matthew K; Huck, Patrick; Huhs, Georg; Hummelshøj, Jens; Kariryaa, Ankit; Kozinsky, Boris; Kumbhar, Snehal; Liu, Mohan; Marzari, Nicola; Morris, Andrew J; Mostofi, Arash A; Persson, Kristin A; Petretto, Guido; Purcell, Thomas; Ricci, Francesco; Rose, Frisco; Scheffler, Matthias; Speckhard, Daniel; Uhrin, Martin; Vaitkus, Antanas; Villars, Pierre; Waroquiers, David; Wolverton, Chris; Wu, Michael; Yang, Xiaoyu. OPTIMADE, an API for exchanging materials data // Scientific data. Berlin : Nature Publishing Groups. eISSN 2052-4463. 2021, vol. 8, no. 1, art. no. 217, p. [1-10]. DOI: 10.1038/s41597-021-00974-z.
3Merkys, Andrius; Vaitkus, Antanas; Gražulis, Saulius. Statistical insights into the chemical bonding in crystal structures // Open readings 2018: 61st international conference for students of physics and natural sciences, March 20-23, 2018, Vilnius, Lithuania : programme and abstracts. [S.l.] : [s.n.]. 2018, p. 268. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2018/03/book.pdf> [žiūrėta 2018-08-02].
4Quirós, Miguel; Gražulis, Saulius; Girdzijauskaitė, Saulė; Merkys, Andrius; Vaitkus, Antanas. Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database // Journal of cheminformatics. London : BioMed Central Ltd. ISSN 1758-2946. 2018, vol. 10, art. no. 23, p. [1-17]. DOI: 10.1186/s13321-018-0279-6.
5Vaitkus, Antanas; Merkys, Andrius; El Mendili, Yassine; Gražulis, Saulius. The use of interconnected open data for material identification // Open readings 2018: 61st international conference for students of physics and natural sciences, March 20-23, 2018, Vilnius, Lithuania : programme and abstracts. [S.l.] : [s.n.]. 2018, p. 94. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2018/03/book.pdf> [žiūrėta 2018-07-16].
6Fuentes-Cobas, Luis E.; Chateigner, Daniel; Fuentes-Montero, María E.; Pepponi, Giancarlo; Gražulis, Saulius. The representation of coupling interactions in the Material Properties Open Database (MPOD) // Advances in applied ceramics. Abingdon : Taylor & Francis. ISSN 1743-6753. eISSN 1743-6761. 2017, Vol. 116, Iss. 8, p. 428-433. DOI: 10.1080/17436753.2017.1343782.
7Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius. Automating the derivation of chemical information from crystallographic data // Open Readings 2017 : 60th International conference for students of physics and natural sciences, March 14-17, 2017, Vilnius, Lithuania : programme and abstracts. Vilnius : Vilniaus universitetas. ISSN 2029-4425. 2017, p. 136. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2017/03/OR2017_abstracts_book.pdf> [žiūrėta 2017-07-19].
8Merkys, Andrius; Vaitkus, Antanas; Gražulis, Saulius. Spotting the unusual geometry in crystal structures // Open Readings 2017 : 60th International conference for students of physics and natural sciences, March 14-17, 2017, Vilnius, Lithuania : programme and abstracts. Vilnius : Vilniaus universitetas. ISSN 2029-4425. 2017, p. 51. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2017/03/OR2017_abstracts_book.pdf> [žiūrėta 2017-07-17].
9Merkys, Andrius; Mounet, Nicolas; Cepellotti, Andrea; Marzari, Nicola; Gražulis, Saulius; Pizzi, Giovanni. A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD // Journal of cheminformatics. London : BioMed Central Ltd. ISSN 1758-2946. 2017, Vol. 9, art. no. 56, [11 p.]. DOI: 10.1186/s13321-017-0242-y.
10Merkys, Andrius; Vaitkus, Antanas; Butkus, Justas; Okulič-Kazarinas, Mykolas; Kairys, Visvaldas; Gražulis, Saulius. COD::CIF::Parser: an error-correcting CIF parser for the Perl language // Journal of Applied Crystallography. Hoboken : Wiley-Blackwell Publishing Ltd. ISSN 0021-8898. eISSN 1600-5767. 2016, Vol. 49, Part 1, p. 292-301. DOI: 10.1107/S1600576715022396.
11Merkys, Andrius; Vaitkus, Antanas; Okulič-Kazarinas, Mykolas; Gražulis, Saulius. Spotting the geometric properties in the crystallography open database // Open readings 2016 : 59th scientific conference for students of physics and natural sciences : programme and abstracts. Vilnius : Vilniaus universiteto leidykla. ISSN 2029-4425. 2016, p. 41. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2016/03/OR2016_abstract_book.pdf> [žiūrėta 2016-10-10].
12Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Okulič-Kazarinas, Mykolas. Computing stoichiometric molecular composition from crystal structures // Journal of Applied Crystallography. Hoboken : Wiley-Blackwell Publishing Ltd. ISSN 0021-8898. eISSN 1600-5767. 2015, Vol. 48, Iss. 1, p. 85-91. DOI: 10.1107/S1600576714025904.
13Merkys, Andrius; Matusevičiūtė, Agnė; Vaitkus, Antanas; Le Bail, A.; Chateigner, D.; Lutterotti, L.; Quirós-Olozábal, M.; Okulič-Kazarinas, Mykolas; Moeck, P.; Murray-Rust, P.; Downs, R.; Gražulis, Saulius. Chemical information presentation in the Crystallography Open Database // Acta Crystallographica Section A: Foundations and Advances : Abstracts of the XXIII IUCr Congress, Montreal, Canada, 5-12 August 2014 : Abstracts of the XXIII IUCr Congress, Montreal, Canada, 5-12 August 2014. New York : Wiley-Blackwell. ISSN 0108-7673. 2014, Vol. 70, suppl. (August 2014), p. 1710. DOI: 10.1107/S2053273314082898.
14Gylytė, Joana; Zubrienė, Asta; Dudutienė, Virginija; Smirnov, Alexey; Timm, David Daniel; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Intrinsic structure - thermodynamics correlations of fluorinated benzensulfonamides as inhibitors of human carbonic anhydrases // Open readings 2014 : 57th scientific conference for students of physics and natural sciences, Vilnius, March 19-21 : programme and abstracts. Vilnius : Vilniaus universitetas. ISSN 2029-4425. 2014, p. 179. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2012/11/Book2014-v4_HQ_A5.pdf> [žiūrėta 2014-03-27].
15Dudutienė, Virginija; Matulienė, Jurgita; Smirnov, Alexey; Timm, David Daniel; Zubrienė, Asta; Baranauskienė, Lina; Morkūnaitė, Vaida; Smirnovienė, Joana; Michailovienė, Vilma; Juozapaitienė, Vaida; Mickevičiūtė, Aurelija; Kazokaitė, Justina; Bakšytė, Sandra; Kasiliauskaitė, Aistė; Jachno, Jelena; Revuckienė, Jurgita; Kišonaitė, Miglė; Pilipuitytė, Vilma; Ivanauskaitė, Eglė; Milinavičiūtė, Goda; Smirnovas, Vytautas; Petrikaitė, Vilma; Kairys, Visvaldas; Petrauskas, Vytautas; Norvaišas, Povilas; Lingė, Darius; Gibieža, Paulius; Čapkauskaitė, Edita; Zakšauskas, Audrius; Kazlauskas, Egidijus; Manakova, Elena; Gražulis, Saulius; Ladbury, John E.; Matulis, Daumantas. Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX // Journal of medicinal chemistry. Washington : American Chemical Society. ISSN 0022-2623. eISSN 1520-4804. 2014, vol. 57, no 22, p. 9435-9446. DOI: 10.1021/jm501003k.
16Tamulaitienė, Giedrė; Šilanskas, Arūnas; Gražulis, Saulius; Zaremba, Mindaugas; Šikšnys, Virginijus. Crystal structure of the R-protein of the multisubunit ATP-dependent restriction endonuclease NgoAVII // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. 2014, vol. 42, no 22, p. 14022-14030. DOI: 10.1093/nar/gku1237.
17Kišonaitė, Miglė; Zubrienė, Asta; Čapkauskaitė, Edita; Smirnov, Alexey; Smirnovienė, Joana; Kairys, Visvaldas; Michailovienė, Vilma; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Intrinsic thermodynamics and structure correlation of benzenesulfonamides with a pyrimidine moiety binding to carbonic anhydrases I, II, VII, XII, and XIII // PLoS ONE [Elektroninis išteklius]. San Francisko : Public Library of Science. ISSN 1932-6203. 2014, Vol. 9, iss. 12, p. art. no e114106 [1-26]. DOI: 10.1371/journal.pone.0114106.
18Golovenko, Dmitrij; Manakova, Elena; Zakrys, Linas; Zaremba, Mindaugas; Sasnauskas, Giedrius; Gražulis, Saulius; Šikšnys, Virginijus. Structural insight into the specificity of the B3 DNA-binding domains provided by the co-crystal structure of the C-terminal fragment of BfiI restriction enzyme // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. 2014, vol. 42, no 6, p. 4113-4122. DOI: 10.1093/nar/gkt1368.
19Rutkauskas, Kęstutis; Zubrienė, Asta; Tumosienė, Ingrida; Kantminienė, Kristina; Kažemėkaitė, Marytė; Smirnov, Alexey; Kazokaitė, Justina; Morkūnaitė, Vaida; Čapkauskaitė, Edita; Manakova, Elena; Gražulis, Saulius; Beresnevičius, Zigmuntas Jonas; Matulis, Daumantas. 4-amino-substituted benzenesulfonamides as inhibitors of human carbonic anhydrases // Molecules. Basel : MDPI AG. ISSN 1420-3049. 2014, vol. 19, iss. 11, p. 17356-17380. DOI: 10.3390/molecules191117356.
20Čapkauskaitė, Edita; Zubrienė, Asta; Smirnov, Alexey; Torresan, Jolanta; Kišonaitė, Miglė; Kazokaitė, Justina; Gylytė, Joana; Michailovienė, Vilma; Jogaitė, Vaida; Manakova, Elena; Gražulis, Saulius; Tumkevičius, Sigitas; Matulis, Daumantas. Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII // Bioorganic and medicinal chemistry. Oxford : Pergamon Elsevier. ISSN 0968-0896. 2013, Vol. 21, iss. 22, p. 6937-6947. DOI: 10.1016/j.bmc.2013.09.029.
21Matulis, Daumantas; Čapkauskaitė, Edita; Zubrienė, Asta; Baranauskienė, Lina; Tamulaitienė, Giedrė; Manakova, Elena; Kairys, Visvaldas; Gražulis, Saulius; Tumkevičius, Sigitas. Design, synthesis, binding, crystallography and docking of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases // Biophysical journal. St. Louis : Cell Press. ISSN 0006-3495. 2013, Vol. 104, iss. 2, suppl. 1, p. 558a-559a. DOI: 10.1016/j.bpj.2012.11.3095.
22Gražulis, Saulius; Daškevič, Adriana; Merkys, Andrius; Chateigner, Daniel; Lutterotti, Luca; Quiros, Miguel; Serebryanaya, Nadezhda R.; Moeck, Peter; Downs, Robert T.; Bail, Armel Le. Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. 2012, Vol. 40, iss. D1, p. D420-D427. DOI: 10.1093/nar/gkr900.
23Čapkauskaitė, Edita; Gylytė, Joana; Zubrienė, Asta; Baranauskienė, Lina; Smirnov, Alexey; Golovenko, Dmitrij; Manakova, Elena; Gražulis, Saulius; Tumkevičius, Sigitas; Matulis, Daumantas. Synthesis of S-alkylated Benzimidazole and Imidazole Derivatives as Inhibitors of Carbonic Anhydrases // Challenges in Biorganic and Organic Medicinal Chemistry : 13th Tetrahedron Symposium, 26-29 June 2012, Amsterdam, The Netherlands : programme booklet. Amsterdam : Elsevier. 2012, p. p1.78.