VU Gyvybės mokslų centro autoriaus 'Saulius Gražulis' publikacijų sąrašas

2024
1 Evans, Matthew L.; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W.; Andersson, Oskar B.; Beltrán, Daniel; Blokhin, Evgeny; Boland, Tara M.; Castañeda Balderas, Rubén; Choudhary, Kamal; Díaz Díaz, Alberto; Domínguez García, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, María Elena; Krajewski, Adam M.; Mortensen, Jens Jørgen; Nápoles Duarte, José Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesús; Vaitkus, Antanas; Yu, Jusong; Zettel, Adam; de Castro, Pedro Baptista; Carlsson, Johan; Cerqueira, Tiago F. T.; Divilov, Simon; Hajiyani, Hamidreza; Hanke, Felix; Jose, Kevin; Oses, Corey; Riebesell, Janosh; Schmidt, Jonathan; Winston, Donald; Xie, Christen; Yang, Xiaoyu; Bonella, Sara; Botti, Silvana; Curtarolo, Stefano; Draxl, Claudia; Fuentes Cobas, Luis Edmundo; Hospital, Adam; Liu, Zi-Kui; Marques, Miguel A. L.; Marzari, Nicola; Morris, Andrew J.; Ong, Shyue Ping; Orozco, Modesto; Persson, Kristin A.; Thygesen, Kristian S.; Wolverton, Chris; Scheidgen, Markus; Toher, Cormac; Conduit, Gareth J.; Pizzi, Giovanni; Gražulis, Saulius; Rignanese, Gian-Marco; Armiento, Rickard. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange // Digital discovery. Cambridge : Royal Society of Chemistry. eISSN 2635-098X. 2024, vol. 3, iss. 8, p. 1509-1533. DOI: 10.1039/d4dd00039k. [DB: Emerging Sources Citation Index (Web of Science), Scopus]
2 Paketurytė-Latvė, Vaida; Smirnov, Alexey; Manakova, Elena; Baranauskienė, Lina; Petrauskas, Vytautas; Zubrienė, Asta; Matulienė, Jurgita; Dudutienė, Virginija; Čapkauskaitė, Edita; Zakšauskas, Audrius; Leitans, Janis; Gražulis, Saulius; Tars, Kaspars; Matulis, Daumantas. From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system // IUCrJ. Chester : International Union of Crystallography. eISSN 2052-2525. 2024, vol. 11, Pt . 4, p. 556-569. DOI: 10.1107/S2052252524004627. [DB: Science Citation Index Expanded (Web of Science), Scopus]
3 Vaškevičius, Aivaras; Baronas, Denis; Leitans, Janis; Kvietkauskaitė, Agnė; Rukšėnaitė, Audronė; Manakova, Elena; Toleikis, Zigmantas; Kaupinis, Algirdas; Kazaks, Andris; Gedgaudas, Marius; Mickevičiūtė, Aurelija; Juozapaitienė, Vaida; Schiöth, Helgi B.; Jaudzems, Kristaps; Valius, Mindaugas; Tars, Kaspars; Gražulis, Saulius; Meyer-Almes, Franz-Josef; Matulienė, Jurgita; Zubrienė, Asta; Dudutienė, Virginija; Matulis, Daumantas. Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX // eLife. Cambridge : eLife Sciences Publications Ltd. eISSN 2050-084X. 2024, vol. 13, p. [1-36]. DOI: 10.7554/eLife.101401. [DB: Emerging Sources Citation Index (Web of Science), Scopus]
4 Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas. Teaching crystallography on real data in life sciences and beyond // Acta Crystallographica A-Foundation and advances: Abstracts of the 34th European crystallography meeting, Padova, Italy, August 2024. Chester : International Union of Crystallography. ISSN 2053-2733. 2024, vol. 80, suppl., art. no. e666, p. [1]. DOI: 10.1107/S2053273324093331. [DB: Science Citation Index Expanded (Web of Science)]
5 Grybauskas, Algirdas; Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius. Method of extending rotamer libraries and its usage in protein active site studies // Acta Crystallographica A-Foundation and advances: Abstracts of the 34th European crystallography meeting, Padova, Italy, August 2024. Chester : International Union of Crystallography. ISSN 2053-2733. 2024, vol. 80, suppl., art. no. e117, p. [1]. DOI: 10.1107/S2053273324098826. [DB: Science Citation Index Expanded (Web of Science)]
6 Merkys, Andrius; Vaitkus, Antanas; Šidlauskaitė, Eglė; Urbonaitė, M.; Grybauskas, Algirdas; Gražulis, Saulius. Quality control of the chemical information in the Crystallography Open Database // Acta Crystallographica A-Foundation and advances: Abstracts of the 34th European crystallography meeting, Padova, Italy, August 2024. Chester : International Union of Crystallography. ISSN 2053-2733. 2024, vol. 80, suppl., art. no. e644, p. [1]. DOI: 10.1107/S2053273324093550. [DB: Science Citation Index Expanded (Web of Science)]
7 Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius. Lost in translation - using CIF dictionaries for semantic data validation // Acta Crystallographica A-Foundation and advances: Abstracts of the 34th European crystallography meeting, Padova, Italy, August 2024. Chester : International Union of Crystallography. ISSN 2053-2733. 2024, vol. 80, suppl., art. no. e631, p. [1]. DOI: 10.1107/S2053273324093689. [DB: Science Citation Index Expanded (Web of Science)]

2023
1 Merkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quirós, Miguel; Gražulis, Saulius. Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions // Journal of cheminformatics. London : BMC. ISSN 1758-2946. 2023, vol. 15, iss. 1, art. no. 25, p. [1-13]. DOI: 10.1186/s13321-023-00692-1. [DB: Science Citation Index Expanded (Web of Science), Scopus] [IF: 7.100; AIF: 4.900; Q1 (2023 InCities JCR SCIE)]
2 Manakova, Elena; Golovinas, Edvardas; Pocevičiūtė, Reda; Sasnauskas, Giedrius; Grybauskas, Algirdas; Gražulis, Saulius; Zaremba, Mindaugas. Structural basis for sequence-specific recognition of guide and target strands by the Archaeoglobus fulgidus Argonaute protein // Scientific reports. Berlin : Nature research. ISSN 2045-2322. 2023, vol. 13, art. no. 6123, p. [1-10]. DOI: 10.1038/s41598-023-32600-w. [DB: Science Citation Index Expanded (Web of Science), Scopus] [IF: 3.800; AIF: 5.700; Q1 (2023 InCities JCR SCIE)]
3 Lingė, Darius; Gedgaudas, Marius; Merkys, Andrius; Petrauskas, Vytautas; Vaitkus, Antanas; Grybauskas, Algirdas; Paketurytė-Latvė, Vaida; Zubrienė, Asta; Zakšauskas, Audrius; Mickevičiūtė, Aurelija; Smirnovienė, Joana; Baranauskienė, Lina; Čapkauskaitė, Edita; Dudutienė, Virginija; Urniežius, Ernestas; Konovalovas, Aleksandras; Kazlauskas, Egidijus; Shubin, Kirill; Schiöth, Helgi B; Chen, Wen-Yih; Ladbury, John E; Gražulis, Saulius; Matulis, Daumantas. PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters // Database : the journal of biological databases and curation. Oxford : Oxford university press. eISSN 1758-0463. 2023, vol. 2023, art. no. baad040, p. [1-8]. DOI: 10.1093/database/baad040. [DB: Science Citation Index Expanded (Web of Science)]
4 Grybauskas, Algirdas; Gražulis, Saulius. Building protein structure-specific rotamer libraries // Bioinformatics. Oxford : Oxford University Press. ISSN 1367-4803. eISSN 1367-4811. 2023, vol. 39, iss. 7, art. no. btad429, p. [1-8]. DOI: 10.1093/bioinformatics/btad429. [DB: Science Citation Index Expanded (Web of Science), Scopus] [IF: 4.400; AIF: 4.066; Q1 (2023 InCities JCR SCIE)]
5 Vaitkus, Antanas; Merkys, Andrius; Sander, Thomas; Quirós, Miguel; Thiessen, Paul A; Bolton, Evan E; Gražulis, Saulius. A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database // Journal of cheminformatics. London : BMC. ISSN 1758-2946. 2023, vol. 15, iss. 1, art. no. 123, p. [1-15]. DOI: 10.1186/s13321-023-00780-2. [DB: Science Citation Index Expanded (Web of Science), Scopus] [IF: 7.100; AIF: 4.900; Q1 (2023 InCities JCR SCIE)]

2022
1 Zakšauskas, Audrius; Čapkauskaitė, Edita; Paketurytė-Latvė, Vaida; Smirnov, Alexey; Leitans, Janis; Kazaks, Andris; Dvinskis, Elviss; Stančaitis, Laimonas; Mickevičiūtė, Aurelija; Jachno, Jelena; Jezepčikas, Linas; Linkuvienė, Vaida; Sakalauskas, Andrius; Manakova, Elena; Gražulis, Saulius; Matulienė, Jurgita; Tars, Kaspars; Matulis, Daumantas. Methyl 2-halo-4-substituted-5-sulfamoyl-benzoates as high affinity and selective inhibitors of carbonic anhydrase IX // International journal of molecular sciences. Basel : MDPI AG. eISSN 1422-0067. 2022, vol. 23, iss. 1, art. no. 130, p. [1-24]. DOI: 10.3390/ijms23010130. [DB: Science Citation Index Expanded (Web of Science), Scopus, PubMed, Embase]
2 Balandis, Benas; Šimkūnas, Tomas; Paketurytė-Latvė, Vaida; Michailovienė, Vilma; Mickevičiūtė, Aurelija; Manakova, Elena; Gražulis, Saulius; Belyakov, Sergey; Kairys, Visvaldas; Mickevičius, Vytautas; Zubrienė, Asta; Matulis, Daumantas. Beta and gamma amino acid-substituted benzenesulfonamides as inhibitors of human carbonic anhydrases // Pharmaceuticals. Basel : MDPI. ISSN 1424-8247. 2022, vol. 15, iss. 4, art. no. 477, p. 1-31. DOI: 10.3390/ph15040477. [DB: Science Citation Index Expanded (Web of Science), Scopus, MEDLINE, Dimensions] [IF: 4.600; AIF: 4.500; Q2 (2022 InCities JCR SCIE)]
3 Jozeliūnaitė, Augustina; Rahmanudin, Aiman; Gražulis, Saulius; Baudat, Emilie; Sivula, Kevin; Fazzi, Daniele; Orentas, Edvinas; Sforazzini, Giuseppe. Light‐responsive oligothiophenes incorporating Photochromic Torsional Switches (PTS) // Chemistry - a European journal. Weinheim : Wiley-VCH Verlag. ISSN 0947-6539. eISSN 1521-3765. 2022, vol. 28, iss. 65, art. no. e202202698, p. [1-10]. DOI: 10.1002/chem.202202698. [DB: Science Citation Index Expanded (Web of Science), Scopus, Index Chemicus] [IF: 4.300; AIF: 6.900; Q2 (2022 InCities JCR SCIE)]

2021
1 Andersen, 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. [DB: Science Citation Index Expanded (Web of Science), Scopus, MEDLINE]
2 Vaitkus, 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. [DB: Science Citation Index Expanded (Web of Science), Scopus, Academic Search Premier, INSPEC, Compendex]
3 Smirnovienė, Joana; Smirnov, Alexey; Zakšauskas, Audrius; Zubrienė, Asta; Petrauskas, Vytautas; Mickevičiūtė, Aurelija; Michailovienė, Vilma; Čapkauskaitė, Edita; Manakova, Elena; Gražulis, Saulius; Baranauskienė, Lina; Chen, Wen-Yih; Ladbury, John E; Matulis, Daumantas. Switching the inhibitor-enzyme recognition profile via chimeric carbonic anhydrase XII // ChemistryOpen. Weinheim : Wiley-VCH. ISSN 2191-1363. 2021, vol. 10, no. 5, p. 567-580. DOI: 10.1002/open.202100042. [DB: Science Citation Index Expanded (Web of Science), Scopus] [IF: 2.630; AIF: 7.460; Q3 (2021 InCities JCR SCIE)]
4 Baronas, Denis; Dudutienė, Virginija; Paketurytė, Vaida; Kairys, Visvaldas; Smirnov, Alexey; Juozapaitienė, Vaida; Vaškevičius, Aivaras; Manakova, Elena; Gražulis, Saulius; Zubrienė, Asta; Matulis, Daumantas. Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases // European biophysics journal. New York : Springer. ISSN 0175-7571. eISSN 1432-1017. 2021, vol. 50, no. 7, p. 993-1011. DOI: 10.1007/s00249-021-01561-1. [DB: Science Citation Index Expanded (Web of Science), Scopus, MEDLINE] [IF: 2.095; AIF: 4.632; Q3 (2021 InCities JCR SCIE)]
5 Manakova, Elena; Mikutėnaitė, Miglė; Golovenko, Dmitrij; Gražulis, Saulius; Tamulaitienė, Giedrė. Crystal structure of restriction endonuclease Kpn2I of CCGG-family // Biochimica et biophysica acta. General subjects. Amsterdam : Elsevier. ISSN 0304-4165. eISSN 1872-8006. 2021, vol. 1865, iss. 8, art. no. 129926, p. [1-10]. DOI: 10.1016/j.bbagen.2021.129926. [DB: Science Citation Index Expanded (Web of Science), Scopus, MEDLINE, Current Contents, Index Chemicus] [IF: 4.117; AIF: 5.561; Q2 (2021 InCities JCR SCIE)]
6 Vaitkus, Antanas; Merkys, Andrius; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quiros Olozabal, M.; Gražulis, Saulius. Improvements to the data search and validation functionality in the Crystallography Open Database // Acta Crystallographica A-foundation and Advances: Abstracts of the XXV IUCr Congress, Prague, Czech Republic, August 2021. Chester : International Union of Crystallography. ISSN 2053-2733. 2021, vol. 77, suppl. S, art. no. PS-13-8, p. C814. DOI: 10.1107/S010876732108884X. [DB: Science Citation Index Expanded (Web of Science)] [IF: 2.331; AIF: 5.035; Q3 (2021 InCities JCR SCIE)]

2020
1 Zakšauskas, Audrius; Čapkauskaitė, Edita; Jezepčikas, Linas; Linkuvienė, Vaida; Paketurytė, Vaida; Smirnov, Alexey; Leitans, Janis; Kazaks, Andris; Dvinskis, Elviss; Manakova, Elena; Gražulis, Saulius; Tars, Kaspars; Matulis, Daumantas. Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms // European journal of medicinal chemistry. Paris : Elsevier Masson. ISSN 0223-5234. eISSN 1768-3254. 2020, vol. 185, art. no. 111825, p. [1-21]. DOI: 10.1016/j.ejmech.2019.111825. [DB: Scopus, Science Citation Index Expanded (Web of Science)] [IF: 6.514; AIF: 3.999; Q1 (2020 InCities JCR SCIE)]
2 Dudutienė, Virginija; Zubrienė, Asta; Kairys, Visvaldas; Smirnov, Alexey; Smirnovienė, Joana; Leitans, Janis; Kazaks, Andris; Tars, Kaspars; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Isoform-selective enzyme inhibitors by exploring pocket size according to the lock-and-key principle // Biophysical journal. Cambridge, MA : Cell Press. ISSN 0006-3495. eISSN 1542-0086. 2020, vol. 119, iss. 8, p. 1513-1524. DOI: 10.1016/j.bpj.2020.08.037. [DB: Science Citation Index Expanded (Web of Science), Scopus, Embase, MEDLINE, INSPEC] [IF: 4.033; AIF: 4.286; Q2 (2020 InCities JCR SCIE)]

2019
1 Tamulaitienė, Giedrė; Manakova, Elena; Jovaišaitė, Virginija; Tamulaitis, Gintautas; Gražulis, Saulius; Bochtler, Matthias; Šikšnys, Virginijus. Unique mechanism of target recognition by PfoI restriction endonuclease of the CCGG-family // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. eISSN 1362-4962. 2019, vol. 47, iss. 2, art. no. gky1137, p. 997-1010. DOI: 10.1093/nar/gky1137. [DB: BIOSIS Previews, Veterinary Science Database, Embase, MEDLINE, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 11.502; AIF: 4.696; Q1 (2019 InCities JCR SCIE)]
2 Zaremba, Mindaugas; Manakova, Elena; Golovinas, Edvardas; Gražulis, Saulius; Šikšnys, Virginijus. Specificity of the argonaute protein from Archeoglobus fulgidus to the 5‘-end of the guide // COINS 2019 - 14th international conference of life sciences, [February 26-28, 2019, Vilnius, Lithuania] : abstract book. Vilnius : Vilniaus universiteto leidykla. 2019, p. 33. Prieiga per internetą: <https://thecoins.eu/wp-content/uploads/2019/02/Abstract-of-The-COINS-2019.pdf> [žiūrėta 2019-07-11].
3 Smirnov, Alexey; Manakova, Elena; Gražulis, Saulius; McKenna, Robert; Matulis, Daumantas. Structures of human carbonic anhydrases and their complexes with inhibitors // Carbonic anhydrase as drug target: thermodynamics and structure of inhibitor binding / Daumantas Matulis (editor). Cham : Springer Nature, 2019. ISBN 9783030127787. p. 179-202. DOI: 10.1007/978-3-030-12780-0_13.
4 El Mendili, Yassine; Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius; Chateigner, Daniel; Mathevet, Fabrice; Gascoin, Stéphanie; Petit, Sebastien; Bardeau, Jean-François; Zanatta, Marco; Secchi, Maria; Mariotto, Gino; Kumar, Arun; Cassetta, Michele; Lutterotti, Luca; Borovin, Evgeny; Orberger, Beate; Simon, Patrick; Hehlen, Bernard; Le Guen, Monique. Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification // Journal of applied crystallography. Chichester : Wiley-Blackwell Publishing Ltd. ISSN 0021-8898. eISSN 1600-5767. 2019, vol. 52, no. 3, p. 618-625. DOI: 10.1107/S1600576719004229. [DB: Scopus, Science Citation Index Expanded (Web of Science)] [IF: 2.995; AIF: 4.200; Q2 (2019 InCities JCR SCIE)]
5 Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Chateigner, Daniel; Lutterotti, Luca; Moeck, Peter; Quiros, Miguel; Downs, Robert T.; Kaminsky, Werner; Le Bail, Armel. Crystallography Open Database: history, development, and perspectives // Materials informatics: methods, tools, and applications / eds.: Olexandr Isayev, Alexander Tropsha, Stefano Curtarolo. Weinheim : Wiley-VCH Verlag GmbH & Co, 2019. ISBN 9783527341214. eISBN 9783527802272. p. 1-39. Prieiga per internetą: <https://media.wiley.com/product_data/excerpt/18/35273412/3527341218-306.pdf> [žiūrėta 2019-11-11].
6 Grybauskas, Algirdas; Gražulis, Saulius. Building the protein structure-specific side-chain rotamer libraries // Acta Crystallographica A-foundation and advances: Abstracts of the 32nd European Crystallography Meeting Vienna, Austria, 18-23 August 2019. Chester : International Union of Crystallography. ISSN 2053-2733. 2019, vol. 75, suppl., art. no. MS12-P06, p. 190. DOI: 10.1107/S2053273319093665. [DB: Science Citation Index Expanded (Web of Science)] [IF: 1.960; AIF: 4.200; Q3 (2019 InCities JCR SCIE)]
7 Orberger, Beate; Le Guen, Monique; Thanh, Bui; Kanzari, Aisha; Rodriguez, Celine; Prudhomme, Antoine; Nolte, Harm; Teerlink, Thijs; Koert, Peter; Pilliere, Henry; Lefevre, Thoma; El Mendili, Anas; Delchini, Sylvain; Gražulis, Saulius; Grybauskas, Algirdas; Merkys, Andrius; Vaitkus, Antanas; Borovin, Evgeny; Lutterotti, Luca; Marchand, Emilie. Sonic drilling coupled with on-line-on-mine-analyses: field tests at the Villeveyrac bauxite deposit (Southern France) // Proceedings of 15th SGA Biennial Meeting on Life with Ore Deposits on Earth, University Glasgow, Glasgow, Scotland, August 27-30, 2019, vols 1-4. Geneva : Society for Geology Applied to Mineral Deposits (SGA), 2019. ISBN 9780852619650. p. 1290-1293. [DB: Conference Proceedings Citation Index - Science (Web of Science)]

2018
1 Mickevičiūtė, Aurelija; Timm, David Daniel; Gedgaudas, Marius; Linkuvienė, Vaida; Chen, Zhiwei; Waheed, Abdul; Michailovienė, Vilma; Zubrienė, Asta; Smirnov, Alexey; Čapkauskaitė, Edita; Baranauskienė, Lina; Jachno, Jelena; Revuckienė, Jurgita; Manakova, Elena; Gražulis, Saulius; Di Cera, Enrico; Sly, William S.; Matulis, Daumantas. Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV // European biophysics journal. Berlin : Springer International. ISSN 0175-7571. eISSN 1432-1017. 2018, vol. 47, iss. 3, p. 271-290. DOI: 10.1007/s00249-017-1256-0. [DB: Science Citation Index Expanded (Web of Science), Scopus, Academic Search Premier, BIOSIS Previews, Embase, MEDLINE] [IF: 2.527; AIF: 3.561; Q3 (2018 InCities JCR SCIE)]
2 Vaitkus, 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].
3 Grybauskas, Algirdas; Gražulis, Saulius. Modelling the side-chains of amino acids using robotics-inspired methods // 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. 244. Prieiga per internetą: <http://www.openreadings.eu/wp-content/uploads/2018/03/book.pdf> [žiūrėta 2018-07-20].
4 Merkys, 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].
5 Quirós, 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. [DB: PubMed, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 4.154; AIF: 3.950; Q1 (2018 InCities JCR SCIE)]
6 Smirnov, Alexey; Zubrienė, Asta; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding // PeerJ. London : PeerJ Inc. eISSN 2167-8359. 2018, vol. 6, art. no. e4412, p. 1-28. DOI: 10.7717/peerj.4412. [DB: Biological Abstracts, PubMed, Embase, Scopus, Science Citation Index Expanded (Web of Science)]
7 Zakšauskas, Audrius; Čapkauskaitė, Edita; Jezepčikas, Linas; Linkuvienė, Vaida; Kišonaitė, Miglė; Smirnov, Alexey; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases // European journal of medicinal chemistry. Paris : Elsevier Masson. ISSN 0223-5234. eISSN 1768-3254. 2018, vol. 156, p. 61-78. DOI: 10.1016/j.ejmech.2018.06.059. [DB: Scopus, Science Citation Index Expanded (Web of Science)] [IF: 4.833; AIF: 2.990; Q1 (2018 InCities JCR SCIE)]
8 Linkuvienė, Vaida; Zubrienė, Asta; Manakova, Elena; Petrauskas, Vytautas; Baranauskienė, Lina; Zakšauskas, Audrius; Smirnov, Alexey; Gražulis, Saulius; Ladbury, John E.; Matulis, Daumantas. Thermodynamic, kinetic, and structural parameterization of human carbonic anhydrase interactions toward enhanced inhibitor design // Quarterly reviews of biophysics. New York : Cambridge University Press. ISSN 0033-5835. eISSN 1469-8994. 2018, vol. 51, art. no. e10, p. [1-48]. DOI: 10.1017/S0033583518000082. [DB: MEDLINE, BIOSIS Previews, Academic Search Premier, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 6.643; AIF: 3.561; Q1 (2018 InCities JCR SCIE)]
9 Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas. Crystallography Open Database (COD) // Handbook of materials modeling. Methods: theory and modeling/ Editors: Wanda Andreoni, Sidney Yip. Cham : Springer Nature. 2018, p. 1-19. DOI: 10.1007/978-3-319-42913-7_66-1. [DB: SpringerLink]
10 Thanh, Bui; Orberger, Beate; Blancher, Simon B.; Mohammad-Djafari, Ali; Pilliere, Henry; Salaun, Anne; Bourrat, Xavier; Maubec, Nicolas; Lefevre, Thomas; Rodriguez, Celine; Vaitkus, Antanas; Gražulis, Saulius; Duee, Cedric; Harang, Dominique; Wallmach, Thomas; El Mendili, Yassine; Chateigner, Daniel; Buxton, Mike; Le Guen, Monique. Building a hyperspectral library and its incorporation into sparse unmixing for mineral identification // IGARSS 2018 - 2018 IEEE International Geoscience and Remote Sensing Symposium, 22-27 July 2018, Valencia, Spain. New York : IEEE, 2018. ISBN 9781538671511. eISBN 9781538671504. ISSN 2153-6996. eISSN 2153-7003. p. 4261-4264. DOI: 10.1109/IGARSS.2018.8519131. [DB: Scopus, IEEE Xplore, Conference Proceedings Citation Index - Science (Web of Science)]

2017
1 Merkys, Andrius (tyrėjas); Vaitkus, Antanas (tyrėjas); Butkus, Justas (tyrėjas); Okulič-Kazarinas, Mykolas (tyrėjas); Kairys, Visvaldas (tyrėjas); Gražulis, Saulius (tyrimo ats. vykdytojas). COD::CIF::Parser: an error-correcting CIF parser for the Perl language. Vilnius, 2017. 0. Prieiga per internetą: <https://midas.lt/public-app.html#/research/overview?resourceId=65635&uuid=860f0d79-b509-404a-a72c-1d43ede11c54>.
2 Okulič-Kazarinas, Mykolas (tyrėjas); Vaitkus, Antanas (tyrėjas); Gražulis, Saulius (tyrimo ats. vykdytojas); Merkys, Andrius (tyrėjas). Stechiometriškai teisingų molekulių atstatymas iš kristalų struktūrų = Computing stoichiometric molecular composition from crystal structures. Vilnius, 2017. 0. Prieiga per internetą: <https://midas.lt/public-app.html#/research/overview?resourceId=71630&uuid=8af78a38-cf68-4c50-8a1e-cbb5f40d2e4f>.
3 Pizzi, Giovanni (tyrėjas); Gražulis, Saulius (tyrėjas); Marzari, Nicola (tyrėjas); Cepellotti, Andrea (tyrėjas); Mounet, Nicolas (tyrėjas); Merkys, Andrius (tyrėjas). A posteriori metaduomenų išgavimas iš automatinio atsekamumo: AiiDA ir TCOD sujungimas = A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD. Vilnius, 2017. 1 failas. Prieiga per internetą: <https://midas.lt/public-app.html#/research/overview?resourceId=76044&uuid=55cbbc54-f61d-4524-912e-dbac135c85ea>.
4 Tamulaitienė, Giedrė; Jovaišaitė, Virginija; Tamulaitis, Gintautas; Songailienė, Inga; Manakova, Elena; Zaremba, Mindaugas; Gražulis, Saulius; Shuang-yong, Xu; Šikšnys, Virginijus. Restriction endonuclease AgeI is a monomer which dimerizes to cleave DNA // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. eISSN 1362-4962. 2017, Vol. 45, no 6, p. 3547-3558. DOI: 10.1093/nar/gkw1310. [DB: Science Citation Index, Scopus, Embase, Biobase, Chemical abstracts, CABI Abstracts Databases] [IF: 11.561; AIF: 4.281; Q1 (2017 InCities JCR SCIE)]
5 Merkys, 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].
6 Vaitkus, 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].
7 Bruno, Ian; Gražulis, Saulius; Helliwell, John R.; Kabekkodu, Soorya N.; McMahon, Brian; Westbrook, John. Crystallography and databases // Data science journal. London : Ubiquity Press. ISSN 1683-1470. 2017, Vol. 16, Art. No. 38. DOI: 10.5334/dsj-2017-038. [DB: DOAJ, Scopus]
8 Long, Fei; Nicholls, Robert A.; Emsley, Paul; Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N. Validation and extraction of molecular-geometry information from small-molecule databases // Acta crystallographica. Section D : structural biology. Chester : International Union of Crystallography. ISSN 2059-7983. 2017, Vol. 73, Part. 2, p. 103-111. DOI: 10.1107/S2059798317000079. [DB: INSPEC, MEDLINE, Current Contents, Chemical abstracts, BIOSIS Previews, Biological Abstracts, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 3.099; AIF: 3.406; Q2 (2017 InCities JCR SCIE)]
9 Long, Fei; Nicholls, Robert A.; Emsley, Paul; Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N. AceDRG: a stereochemical description generator for ligands // Acta crystallographica. Section D : structural biology. Chester : International Union of Crystallography. ISSN 2059-7983. 2017, Vol. 73, Part 2, p. 112-122. DOI: 10.1107/S2059798317000067. [DB: MEDLINE, INSPEC, Current Contents, Chemical abstracts, BIOSIS Previews, Biological Abstracts, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 3.099; AIF: 3.406; Q2 (2017 InCities JCR SCIE)]
10 Zubrienė, Asta; Smirnov, Alexey; Dudutienė, Virginija; Timm, David Daniel; Matulienė, Jurgita; Michailovienė, Vilma; Zakšauskas, Audrius; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Intrinsic thermodynamics and structures of 2,4- and 3,4-substituted fluorinated benzenesulfonamides binding to carbonic anhydrases // ChemMedChem : Wiley - VCH Verlag GmbH & Co. KGaA. ISSN 1860-7179. eISSN 1860-7187. 2017, Vol. 12, no 2, p. 161-176. DOI: 10.1002/cmdc.201600509. [DB: Science Citation Index Expanded (Web of Science), Scopus, BIOSIS Previews, Biotechnology Research Abstracts, Embase, MEDLINE] [IF: 3.009; AIF: 3.040; Q2 (2017 InCities JCR SCIE)]
11 Čapkauskaitė, Edita; Linkuvienė, Vaida; Smirnov, Alexey; Milinavičiūtė, Goda; Timm, David Daniel; Kasiliauskaitė, Aistė; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Combinatorial design of isoform-selective N-alkylated benzimidazole-based inhibitors of carbonic anhydrases // ChemistrySelect. Weiheim : Wiley-VCH Verlag GmbH & Co. ISSN 2365-6549. 2017, Vol. 2, no 19, p. 5360-5371. DOI: 10.1002/slct.201700531. [IF: 1.505; AIF: 5.561; Q3 (2017 InCities JCR SCIE)]
12 Merkys, 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. [DB: Zetoc, PubMed Central, PubMed, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 3.893; AIF: 3.549; Q1 (2017 InCities JCR SCIE)]

2016
1 Merkys, 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. [DB: Scopus, Chemical abstracts, Science Citation Index Expanded (Web of Science)] [IF: 2.614; AIF: 3.979; Q2 (2016 InCities JCR SCIE)]
2 Dudutienė, Virginija; Matulienė, Jurgita; Smirnov, Aleksej; Zubrienė, Asta; Baranauskienė, Lina; Morkūnaitė, Vaida; Michailovienė, Vilma; Juozapaitienė, Vaida; Kazokaitė, Justina; Petrikaitė, Vilma; Kairys, Visvaldas; Čapkauskaitė, Edita; Zakšauskas, Audrius; Manakova, Elena; Gražulis, Saulius; Ladbury, John E; Matulis, Daumantas. Discovery and Biological Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX // XIVth International conference of the Lithuanian biochemical society : the program and abstract book : Druskininkai, June 27-30, 2016 / Lithuanian Biochemical Society. Kaunas : Vitae Litera, 2016. ISBN 9786094542275. p. 24-24.
3 Merkys, 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].
4 Dudutienė, Virginija; Zubrienė, Asta; Smirnov, Alexey; Timm, David Daniel; Smirnovienė, Joana; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Functionalization of fluorinated benzenesulfonamides and investigation of their inhibitory properties toward carbonic anhydrases // BOS 2016 : Balticum organicum syntheticum : 9th biennial international conference on organic synthesis, 3-6 July, 2016, Riga, Latvia : program and abstract book. Riga : Latvian Institute of Organic Synthesis. 2016, p. 58. Prieiga per internetą: <http://www.boschem.eu/public/BOS2016/BOS-2016_Anstract-Book_Final.pdf> [žiūrėta 2016-11-07].
5 Bernstein, Herbert J.; Bollinger, John C.; Brown, I. David; Gražulis, Saulius; Hester, James R.; McMahon, Brian; Spadaccini, Nick; Westbrook, John D.; Westrip, Simon P. Specification of the crystallographic information file format, version 2.0 // Journal of applied crystallography. Chichester : Wiley-Blackwell Publishing Ltd. ISSN 0021-8898. eISSN 1600-5767. 2016, Vol. 49, no 1, p. 277-284. DOI: 10.1107/S1600576715021871. [DB: Science Citation Index Expanded (Web of Science), Scopus, Chimica, Chemical abstracts] [IF: 2.614; AIF: 3.979; Q2 (2016 InCities JCR SCIE)]

2015
1 Gražulis, 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. [DB: Scopus, Science Citation Index Expanded (Web of Science)] [IF: 2.570; AIF: 3.903; Q2 (2015 InCities JCR SCIE)]
2 Tamulaitis, Gintautas; Rutkauskas, Marius; Zaremba, Mindaugas; Gražulis, Saulius; Tamulaitienė, Giedrė; Šikšnys, Virginijus. Functional significance of protein assemblies predicted by the crystal structure of the restriction endonuclease BsaWI // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. eISSN 1362-4962. 2015, vol. 43, no. 16, p. 8100-8110. DOI: 10.1093/nar/gkv768. [DB: Science Citation Index Expanded (Web of Science), CAB, MEDLINE] [IF: 9.202; AIF: 4.093; Q1 (2015 InCities JCR SCIE)]
3 Dudutienė, Virginija; Zubrienė, Asta; Smirnov, Alexey; Timm, David Daniel; Smirnovienė, Joana; Kazokaitė, Justina; Michailovienė, Vilma; Zakšauskas, Audrius; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases // ChemMedChem. Weinheim : Wiley - VCH Verlag GmbH & Co. KGaA. ISSN 1860-7179. eISSN 1860-7187. 2015, Vol. 10, Iss. 4, p. 662-687. DOI: 10.1002/cmdc.201402490. [DB: Scopus, MEDLINE, Current Contents, BIOSIS Previews, Science Citation Index Expanded (Web of Science)] [IF: 2.980; AIF: 2.877; Q2 (2015 InCities JCR SCIE)]
4 Zubrienė, Asta; Smirnovienė, Joana; Smirnov, Alexey; Morkūnaitė, Vaida; Michailovienė, Vilma; Jachno, Jelena; Juozapaitienė, Vaida; Norvaišas, Povilas; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry // Biophysical chemistry. Amsterdam : Elsevier B.V. ISSN 0301-4622. eISSN 1873-4200. 2015, Vol. 205, p. 51-65. DOI: 10.1016/j.bpc.2015.05.009. [DB: MEDLINE, Current Contents, BIOSIS Previews, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 2.363; AIF: 3.995; Q2 (2015 InCities JCR SCIE)]
5 Gražulis, Saulius; Sarjeant, Amy Alexis; Moeck, Peter; Stone-Sundberg, Jennifer; Snyder, Trevor J.; Kaminsky, Werner; Oliver, Allen G.; Stern, Charlotte L.; Dawe, Louise N.; Rychkov, Denis A.; Losev, Evgeniy A.; Boldyreva, Elena V.; Tanski, Joseph M.; Bernstein, Joel; Rabeh, Wael M.; Kantardjieff, Katherine A. Crystallographic education in the 21st century // Journal of applied crystallography. Chichester : Wiley-Blackwell Publishing Ltd. ISSN 0021-8898. eISSN 1600-5767. 2015, Vol. 48, p. 1964-1975. DOI: 10.1107/S1600576715016830. [DB: EBSCOHost (nenaudotinas), Chemical abstracts, Chimica, Scopus, Science Citation Index Expanded (Web of Science)] [IF: 2.570; AIF: 3.903; Q2 (2015 InCities JCR SCIE)]
6 Dudutienė, 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, J. E.; Matulis, Daumantas. Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX // Chemistry and chemical technology 2015 : international conference of Lithuanian Chemical Society, dedicated to Professor Vitas Daukšas on his 80th birth anniversary, Vilnius, Lithuania, January 23, 2015 : programme and proceedings of the international conference. Vilnius : Vilnius University, 2015. ISBN 9786094594618. p. 25.
7 Dudutienė, Virginija; Matulienė, Jurgita; Smirnov, Alexey; Timm, David Daniel; Zubrienė, Asta; Baranauskienė, Lina; Morkūnaitė, Vaida; Smirnovienė, Joana; Michailovienė, Vilma; Juozapaitienė, Vaida; Kazokaitė, Justina; Jachno, Jelena; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Priešvėžinių junginių sąveikos su baltymais-taikiniais termodinamika terminio poslinkio ir kalorimetrijos metodais // 41-oji Lietuvos nacionalinė fizikos konferencija : programa ir pranešimų tezės, Vilnius, 2015 m. birželio 17-19 d. Vilnius : Valstybinis Fizinių ir technologijos mokslų centras, 2015. ISBN 9786099551128. p. 64.

2014
1 Merkys, 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. [DB: ISI Master Journal List, MEDLINE, INSPEC] [IF: 2.325; AIF: 2.280; Q2 (2014 InCities JCR SCIE)]

2013
1 Zubrienė, Asta; Dudutienė, Virginija; Smirnov, Alexey; Timm, David Daniel; Gylytė, J.; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamides binding to carbonic anhydrase isozymes // European biophysics journal with biophysics letters: 9th EBSA European Biophysics Congress, 13-17 July 2013, Lisbon, Portugal - abstracts. New York : Springer. ISSN 0175-7571. eISSN 1432-1017. 2013, vol. 42, suppl. 1, art. no. P-573, S185-S185. DOI: 10.1007/s00249-013-0917-x. [DB: Science Citation Index Expanded (Web of Science)] [IF: 2.474; AIF: 3.289; Q3 (2013 InCities JCR SCIE)]
2 Dudutienė, Virginija; Zubrienė, Asta; Smirnov, Alexey; Gylytė, Joana; Timm, David Daniel; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII // Bioorganic and medicinal chemistry. Oxford : Pergamon Elsevier. ISSN 0968-0896. 2013, Vol. 21, iss. 7, p. 2093-2106. DOI: 10.1016/j.bmc.2013.01.008. [DB: BIOSIS Previews, ScienceDirect, Science Citation Index Expanded (Web of Science)] [IF: 2.951; AIF: 3.338; Q2 (2013 InCities JCR SCIE)]
3 Timm, David Daniel; Zubrienė, Asta; Gylytė, Joana; Dudutienė, Virginija; Smirnov, Alexey; Manakova, Elena; Gražulis, Saulius; Matulis, Daumantas. Thermodynamics of inhibitor binding to several recombinant carbonic anhydrases isoforms // The FEBS Journal. Oxford : Wiley-Blackwell Publishing Ltd. ISSN 1742-464X. 2013, vol. 280, suppl. 1, p. 148. Prieiga per internetą: <http://onlinelibrary.wiley.com/doi/10.1111/febs.12340/pdf> [žiūrėta 2013-11-06]. [DB: Chemical abstracts, Index Medicus, Current Awareness in Biological Sciences, AgBiotech News and Information, Science Citation Index Expanded (Web of Science)] [IF: 3.986; AIF: 4.311; Q2 (2013 InCities JCR SCIE)]

2012
1 Gražulis, 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. [DB: Science Citation Index Expanded (Web of Science), CAB Abstracts, MEDLINE] [IF: 8.278; AIF: 4.273; Q1 (2012 InCities JCR SCIE)]
2 Manakova, Elena; Gražulis, Saulius; Zaremba, Mindaugas; Tamulaitienė, Giedrė; Golovenko, Dmitrij; Šikšnys, Virginijus. Structural mechanisms of the degenerate sequence recognition by Bse634I restriction endonuclease // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. 2012, Vol. 40, no 14, p. 6741-6751. DOI: 10.1093/nar/gks300. [DB: Science Citation Index Expanded (Web of Science), CAB Abstracts, MEDLINE, VINITI] [IF: 8.278; AIF: 4.273; Q1 (2012 InCities JCR SCIE)]
3 Sukackaitė, Rasa; Gražulis, Saulius; Tamulaitis, Gintautas; Šikšnys, Virginijus. The recognition domain of the methyl-specific endonuclease McrBC flips out 5-methylcytosine // Nucleic acids research. Oxford : Oxford University Press. ISSN 0305-1048. 2012, Vol. 40, no 15, p. 7552-7562. DOI: 10.1093/nar/gks332. [DB: Science Citation Index Expanded (Web of Science), CAB Abstracts, MEDLINE, VINITI] [IF: 8.278; AIF: 4.273; Q1 (2012 InCities JCR SCIE)]
4 Čapkauskaitė, Edita; Zubrienė, Asta; Baranauskienė, Lina; Tamulaitienė, Giedrė; Manakova, Elena; Kairys, Visvaldas; Gražulis, Saulius; Tumkevičius, Sigitas; Matulis, Daumantas. Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases // European journal of medicinal chemistry. Paris : Elsevier Masson. ISSN 0223-5234. 2012, Vol. 51, p. 259-270. DOI: 10.1016/j.ejmech.2012.02.050. [DB: Science Citation Index Expanded (Web of Science), CABI Abstracts Databases, Chemical abstracts, Chimica, Scopus, MEDLINE, PubMed, VINITI, Embase] [IF: 3.499; AIF: 2.663; Q1 (2012 InCities JCR SCIE)]

2011
1 Čapkauskaitė, Edita; Baranauskienė, Lina; Zubrienė, Asta; Manakova, Elena; Golovenko, Dmitrij; Gražulis, Saulius; Michailovienė, Vilma; Tumkevičius, Sigitas; Matulis, Daumantas. Synthesis of pyrimidine derivatives as inhibitors of carbonic anhydrases // ICHC 2011 : 23rd international congress of heterocyclic chemistry : programme and abstract book, UK. Glasgow. 2011, p. 221.

2010
1 Čapkauskaitė, Edita; Baranauskienė, Lina; Golovenko, Dmitrij; Manakova, Elena; Gražulis, Saulius; Tumkevičius, Sigitas; Matulis, Daumantas. Synthesis of benzimidazole derivatives as inhibitors of carbonic anhydrases // BOS 2010 : international conference on organic synthesis, June 27-30, 2010, Riga, Latvia : program and abstracts. Riga : Latvian Institute of Organic Synthesis. 2010, p. 67.
2 Čapkauskaitė, Edita; Baranauskienė, Lina; Golovenko, Dmitrij; Manakova, Elena; Gražulis, Saulius; Tumkevičius, Sigitas; Matulis, Daumantas. Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII // Bioorganic and medicinal chemistry. Oxford : Pergamon-Elsevier Science Ltd. ISSN 0968-0896. eISSN 1464-3391. 2010, vol. 18, iss. 21, p. 7357-7364. DOI: 10.1016/j.bmc.2010.09.016. [DB: Academic Search Complete, ScienceDirect, BIOSIS Previews, Current Contents / Life Sciences, Science Citation Index Expanded (Web of Science)] [IF: 2.978; AIF: 3.281; Q2 (2010 InCities JCR SCIE)]