@article{Vaitkus2023,
  author = {Vaitkus, Antanas and Merkys, Andrius and Sander, Thomas and Quirós, Miguel and Thiessen, Paul A. and Bolton, Evan E. and Gražulis, Saulius},
  title = {A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database},
  journal = {J. Cheminf.},
  publisher = {Springer Science and Business Media LLC},
  year = {2023},
  volume = {15},
  number = {1},
  doi = {https://doi.org/10.1186/s13321-023-00780-2}
}

@article{Linge2023,
  author = {Darius Lingė and Marius Gedgaudas and Andrius Merkys and Vytautas Petrauskas and Antanas Vaitkus and Algirdas Grybauskas and Vaida Paketurytė and Asta Zubrienė and Audrius Zakšauskas and Aurelija Mickevičiūtė and Joana Smirnovienė and Lina Baranauskienė and Edita Čapkauskaitė and Virginija Dudutienė and Ernestas Urniežius and Aleksandras Konovalovas and Egidijus Kazlauskas and Kirill Shubin and Helgi B. Schiöth and Wen-Yih Chen and John E. Ladbury and Saulius Gražulis and Daumantas Matulis},
  title = {PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters},
  journal = {Database},
  publisher = {Oxford University Press (OUP)},
  year = {2023},
  volume = {2023},
  doi = {https://doi.org/10.1093/database/baad040}
}

@article{Manakova2023,
  author = {Elena Manakova and Edvardas Golovinas and Reda Pocevičiűtė and Giedrius Sasnauskas and Algirdas Grybauskas and Saulius Gražulis and Mindaugas Zaremba},
  title = {Structural basis for sequence-specific recognition of guide and target strands by the Archaeoglobus fulgidus Argonaute protein},
  journal = {Sci. Rep.},
  publisher = {Springer Science and Business Media LLC},
  year = {2023},
  volume = {13},
  number = {1},
  pages = {6123},
  doi = {https://doi.org/10.1038/s41598-023-32600-w}
}

@article{Balandis2022,
  author = {Benas Balandis and Tomas Šimkūnas and Vaida Paketurytė-Latvė and Vilma Michailovienė and Aurelija Mickevičiūtė and Elena Manakova and Saulius Gražulis and Sergey Belyakov and Visvaldas Kairys and Vytautas Mickevičius and Asta Zubrienė and Daumantas Matulis},
  title = {Beta and gamma amino acid-substituted benzenesulfonamides as inhibitors of human carbonic anhydrases},
  journal = {Pharmaceuticals},
  publisher = {MDPI AG},
  year = {2022},
  volume = {15},
  number = {4},
  pages = {477},
  doi = {https://doi.org/10.3390/ph15040477}
}

@article{Merkys2023,
  author = {Andrius Merkys and Antanas Vaitkus and Algirdas Grybauskas and Aleksandras Konovalovas and Miguel Quirós and Saulius Gražulis},
  title = {Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions},
  journal = {J. Cheminf.},
  publisher = {Springer Science and Business Media LLC},
  year = {2023},
  volume = {15},
  number = {1},
  doi = {https://doi.org/10.1186/s13321-023-00692-1}
}

@article{Jozeliunaite2022,
  author = {Augustina Jozeliūnaitė and Aiman Rahmanudin and Saulius Gražulis and Emilie Baudat and Kevin Sivula and Daniele Fazzi and Edvinas Orentas and Giuseppe Sforazzini},
  title = {Light-responsive oligothiophenes incorporating photochromic torsional switches},
  journal = {Chemistry – A European Journal},
  publisher = {Wiley},
  year = {2022},
  doi = {https://doi.org/10.1002/chem.202202698}
}

@article{Petrauskas2022,
  author = {Karolis Petrauskas and Andrius Merkys and Antanas Vaitkus and Linas Laibinis and Saulius Gražulis},
  title = {Proving the correctness of the algorithm for building a crystallographic space group},
  journal = {J. Appl. Crystallogr.},
  publisher = {International Union of Crystallography (IUCr)},
  year = {2022},
  volume = {55},
  number = {3},
  pages = {515--525},
  doi = {https://doi.org/10.1107/s1600576722003107}
}

@article{Andersen2021,
  author = {Casper W. Andersen and Rickard Armiento and Evgeny Blokhin and Gareth J. Conduit and Shyam Dwaraknath and Matthew L. Evans and Ádám Fekete and Abhijith Gopakumar and Saulius Gražulis and Andrius Merkys and Fawzi Mohamed and Corey Oses and Giovanni Pizzi and Gian-Marco Rignanese and Markus Scheidgen and Leopold Talirz and Cormac Toher and Donald Winston and Rossella Aversa and Kamal Choudhary and Pauline Colinet and Stefano Curtarolo and Davide Di Stefano and Claudia Draxl and Suleyman Er and Marco Esters and Marco Fornari and Matteo Giantomassi and Marco Govoni and Geoffroy Hautier and Vinay Hegde and Matthew K. Horton and Patrick Huck and Georg Huhs and Jens Hummelshøj and Ankit Kariryaa and Boris Kozinsky and Snehal Kumbhar and Mohan Liu and Nicola Marzari and Andrew J. Morris and Arash A. Mostofi and Kristin A. Persson and Guido Petretto and Thomas Purcell and Francesco Ricci and Frisco Rose and Matthias Scheffler and Daniel Speckhard and Martin Uhrin and Antanas Vaitkus and Pierre Villars and David Waroquiers and Chris Wolverton and Michael Wu and Xiaoyu Yang},
  title = {OPTIMADE, an API for exchanging materials data},
  journal = {Sci. Data},
  publisher = {Springer Science and Business Media LLC},
  year = {2021},
  volume = {8},
  number = {1},
  doi = {https://doi.org/10.1038/s41597-021-00974-z}
}

@article{Smirnoviene2021,
  author = {Joana Smirnovienė and Alexey Smirnov and Audrius Zakšauskas and Asta Zubrienė and Vytautas Petrauskas and Aurelija Mickevičiūtė and Vilma Michailovienė and Edita Čapkauskaitė and Elena Manakova and Saulius Gražulis and Lina Baranauskienė and Wen-Yih Chen and John E. Ladbury and Daumantas Matulis},
  title = {Switching the inhibitor-enzyme recognition profile via chimeric Carbonic anhydrase XII},
  journal = {ChemistryOpen},
  publisher = {Wiley},
  year = {2021},
  volume = {10},
  number = {5},
  pages = {567--580},
  doi = {https://doi.org/10.1002/open.202100042}
}

@article{Vaitkus2021,
  author = {Antanas Vaitkus and Andrius Merkys and Saulius Gražulis},
  title = {Validation of the Crystallography Open Database using the Crystallographic Information Framework},
  journal = {J. Appl. Crystallogr.},
  publisher = {International Union of Crystallography (IUCr)},
  year = {2021},
  volume = {54},
  number = {2},
  pages = {661--672},
  doi = {https://doi.org/10.1107/s1600576720016532}
}

@article{Mickeviciute2017,
  author = {Aurelija Mickevičiūtė and David D. Timm and Marius Gedgaudas and Vaida Linkuvienė and Zhiwei Chen and Abdul Waheed and Vilma Michailovienė and Asta Zubrienė and Alexey Smirnov and Edita Čapkauskaitė and Lina Baranauskienė and Jelena Jachno and Jurgita Revuckienė and Elena Manakova and Saulius Gražulis and Jurgita Matulienė and Enrico Di Cera and William S. Sly and Daumantas Matulis},
  title = {Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV},
  journal = {Eur. Biophys. J.},
  publisher = {Springer Nature},
  year = {2017},
  volume = {47},
  number = {3},
  pages = {271--290},
  doi = {https://doi.org/10.1007/s00249-017-1256-0}
}

@article{Fuentes-Cobas2017,
  author = {Luis E. Fuentes-Cobas and Daniel Chateigner and Mar\ia E. Fuentes-Montero and Giancarlo Pepponi and Saulius Grazulis},
  title = {The representation of coupling interactions in the Material Properties Open Database (MPOD)},
  journal = {Adv. Appl. Ceram.},
  publisher = {Informa UK Limited},
  year = {2017},
  volume = {116},
  number = {8},
  pages = {428--433},
  doi = {https://doi.org/10.1080/17436753.2017.1343782}
}

@book{Grazulis2019,
  author = {Gražulis, Saulius and Merkys, A. and Vaitkus, A. and Chateigner, D. and Lutterotti, L. and Moeck, P. and Quiros, M. and Downs, R. T. and Kaminsky, W. and Le Bail, A.},
  title = {Crystallography open database: history, development, and perspectives},
  booktitle = {Materials Informatics},
  publisher = {Wiley},
  year = {2019},
  pages = {1--39},
  url = {https://doi.org/10.1002/9783527802265.ch1},
  doi = {https://doi.org/10.1002/9783527802265.ch1}
}

@book{Smirnov2019,
  author = {Smirnov, A. and Manakova, E. and Gražulis, Saulius and McKenna, R. and Matulis, D.},
  title = {Structures of carbonic anhydrases and their complexes with inhibitors},
  booktitle = {Carbonic anhydrase as drug targets},
  publisher = {Springer},
  year = {2019},
  url = {https://tinyurl.com/y5hqomv8}
}

@article{Smirnov2018,
  author = {Alexey Smirnov and Asta Zubrienė and Elena Manakova and Saulius Gražulis and Daumantas Matulis},
  title = {Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding},
  journal = {PeerJ},
  publisher = {PeerJ},
  year = {2018},
  volume = {6},
  pages = {e4412},
  doi = {https://doi.org/10.7717/peerj.4412}
}

@article{Mendili2019,
  author = {Yassine El Mendili and Antanas Vaitkus and Andrius Merkys and Saulius Gražulis and Daniel Chateigner and Fabrice Mathevet and Stéphanie Gascoin and Sebastien Petit and Jean-François Bardeau and Marco Zanatta and Maria Secchi and Gino Mariotto and Arun Kumar and Michele Cassetta and Luca Lutterotti and Evgeny Borovin and Beate Orberger and Patrick Simon and Bernard Hehlen and Monique Le Guen},
  title = {Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification},
  journal = {J. Appl. Crystallogr.},
  publisher = {International Union of Crystallography (IUCr)},
  year = {2019},
  volume = {52},
  number = {3},
  pages = {618--625},
  doi = {https://doi.org/10.1107/s1600576719004229}
}

@book{Grazulis2018,
  author = {Saulius Gražulis and Andrius Merkys and Antanas Vaitkus},
  title = {Crystallography Open Database (COD)},
  booktitle = {Handbook of Materials Modeling},
  publisher = {Springer International Publishing},
  year = {2018},
  pages = {1--19},
  doi = {https://doi.org/10.1007/978-3-319-42913-7_66-1}
}

@article{Quiros2018,
  author = {Miguel Quirós and Saulius Gražulis and Saulė Girdzijauskaitė and Andrius Merkys and Antanas Vaitkus},
  title = {Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database},
  journal = {J. Cheminf.},
  year = {2018},
  url = {http://doi.org/10.1186/s13321-018-0279-6},
  doi = {https://doi.org/10.1186/s13321-018-0279-6}
}

@article{Tamulaitiene2018,
  author = {Giedrė Tamulaitienė and Elena Manakova and Virginija Jovaišaitė and Gintautas Tamulaitis and Saulius Gražulis and Matthias Bochtler and Virginijus Šikšnys},
  title = {Unique mechanism of target recognition by PfoI restriction endonuclease of the CCGG-family},
  journal = {Nucleic Acids Res.},
  publisher = {Oxford University Press (OUP)},
  year = {2018},
  pages = {997--1010},
  doi = {https://doi.org/10.1093/nar/gky1137}
}

@article{Tamulaitis2015,
  author = {Gintautas Tamulaitis and Marius Rutkauskas and Mindaugas Zaremba and Saulius Gražulis and Giedrė Tamulaitienė and Virginijus Šikšnys},
  title = {Functional significance of protein assemblies predicted by the crystal structure of the restriction endonuclease BsaWI},
  journal = {Nucleic Acids Res.},
  publisher = {Oxford University Press (OUP)},
  year = {2015},
  volume = {43},
  number = {16},
  pages = {8100--8110},
  doi = {https://doi.org/10.1093/nar/gkv768}
}

@article{Bruno2017,
  author = {Ian Bruno and Saulius Gražulis and John R Helliwell and Soorya N Kabekkodu and Brian McMahon and John Westbrook},
  title = {Crystallography and databases},
  journal = {Data Sci. J.},
  publisher = {Ubiquity Press, Ltd.},
  year = {2017},
  volume = {16},
  pages = {38},
  doi = {https://doi.org/10.5334/dsj-2017-038}
}

@article{Merkys2017,
  author = {Andrius Merkys and Nicolas Mounet and Andrea Cepellotti and Nicola Marzari and Saulius Gražulis and Giovanni Pizzi},
  title = {A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD},
  journal = {J. Cheminf.},
  publisher = {Springer Nature},
  year = {2017},
  volume = {9},
  number = {1},
  pages = {56},
  doi = {https://doi.org/10.1186/s13321-017-0242-y}
}

@article{Tamulaitiene2016,
  author = {Tamulaitienė, Giedrė and Jovaišaitė, Virginija and Tamulaitis, Gintautas and Songailiene, Inga and Manakova, Elena and Zaremba, Mindaugas and Gražulis, Saulius and Xu, Shuang-yong and Šikšnys, Virginijus},
  title = {Restriction endonuclease AgeI is a monomer which dimerizes to cleave DNA},
  journal = {Nucleic Acids Res.},
  publisher = {Oxford University Press (OUP)},
  year = {2016},
  pages = {3547--3558},
  url = {http://dx.doi.org/10.1093/nar/gkw1310},
  doi = {https://doi.org/10.1093/nar/gkw1310}
}

@article{Long2017,
  author = {Fei Long and Robert A. Nicholls and Paul Emsley and Saulius Gražulis and Andrius Merkys and Antanas Vaitkus and Garib N. Murshudov},
  title = {ACEDRG: A stereo-chemical description generator for ligands},
  journal = {Acta Crystallogr. D},
  year = {2017},
  volume = {73},
  number = {2},
  pages = {112--122},
  doi = {https://doi.org/10.1107/S2059798317000067}
}

@article{Long2017a,
  author = {Fei Long and Robert A. Nicholls and Paul Emsley and Saulius Gražulis and Andrius Merkys and Antanas Vaitkus and Garib N. Murshudov},
  title = {Validation and extraction of stereochemical information from small molecular databases},
  journal = {Acta Crystallogr. D},
  year = {2017},
  volume = {73},
  number = {2},
  pages = {103-111},
  doi = {https://doi.org/10.1107/S2059798317000079}
}

@article{Grazulis2015b,
  author = {Gražulis, Saulius and Sarjeant, Amy Alexis and Moeck, Peter and Stone-Sundberg, Jennifer and Snyder, Trevor J. and Kaminsky, Werner and Oliver, Allen G. and Stern, Charlotte L. and Dawe, Louise N. and Rychkov, Denis A. and Losev, Evgeniy A. and Boldyreva, Elena V. and Tanski, Joseph M. and Bernstein, Joel and Rabeh, Wael M. and Kantardjieff, Katherine A.},
  title = {Crystallographic education in the 21st century},
  journal = {J. Appl. Crystallogr.},
  year = {2015},
  volume = {48},
  number = {6},
  pages = {1964--1975},
  url = {http://dx.doi.org/10.1107/S1600576715016830},
  doi = {https://doi.org/10.1107/S1600576715016830}
}

@article{Bernstein2016,
  author = {Bernstein, Herbert J. and Bollinger, John C. and Brown, I. David and Gražulis, Saulius and Hester, James R. and McMahon, Brian and Spadaccini, Nick and Westbrook, John D. and Westrip, Simon P.},
  title = {Specification of the Crystallographic Information File format, version 2.0},
  journal = {J. Appl. Crystallogr.},
  publisher = {International Union of Crystallography (IUCr)},
  year = {2016},
  volume = {49},
  number = {1},
  pages = {277--284},
  url = {http://dx.doi.org/10.1107/S1600576715021871},
  doi = {https://doi.org/10.1107/s1600576715021871}
}

@article{Merkys2016,
  author = {Merkys, Andrius and Vaitkus, Antanas and Butkus, Justas and Okulič-Kazarinas, Mykolas and Kairys, Visvaldas and Gražulis, Saulius},
  title = {COD::CIF::Parser: an error-correcting CIF parser for the Perl language},
  journal = {J. Appl. Crystallogr.},
  year = {2016},
  volume = {49},
  number = {1},
  pages = {292--301},
  url = {http://dx.doi.org/10.1107/S1600576715022396},
  doi = {https://doi.org/10.1107/S1600576715022396}
}

@article{Bartolucci2008,
  author = {Bartolucci, Cecilia and Lamba, Doriano and Gražulis, Saulius and Manakova, Elena and Heumann, Hermann},
  title = {Crystal structure of wild-type chaperonin GroEL (vol 354, pg 940, 2005)},
  journal = {J. Mol. Biol.},
  year = {2008},
  volume = {380},
  number = {4},
  pages = {775},
  doi = {https://doi.org/10.1016/j.jmb.2005.09.101}
}

@article{Capkauskaite2012,
  author = {Čapkauskaitė, Edita and Zubrienė, Asta and Baranauskienė, Lina and Tamulaitienė, Giedrė and Manakova, Elena and Kairys, Visvaldas and Gražulis, Saulius and Tumkevicius, Sigitas and Matulis, Daumantas},
  title = {Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases},
  journal = {Eur. J. Med. Chem.},
  year = {2012},
  volume = {51},
  pages = {259-270},
  doi = {https://doi.org/10.1016/j.ejmech.2012.02.050}
}

@article{Capkauskaite2013,
  author = {Čapkauskaitė, Edita and Zubrienė, Asta and Smirnov, Alexey and Torresan, Jolanta and Kišonaitė, Miglė and Kazokaitė, Justina and Gylytė, Joana and Michailovienė, Vilma and Jogaite, Vaida and Manakova, Elena and Gražulis, Saulius and Tumkevicius, Sigitas and Matulis, Daumantas},
  title = {Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII},
  journal = {Bioorganic & Medicinal Chemistry},
  year = {2013},
  volume = {21},
  number = {22},
  pages = {6937-6947},
  doi = {https://doi.org/10.1016/j.bmc.2013.09.029}
}

@article{Dudutiene2014,
  author = {Dudutienė, Virginija and Matulienė, Jurgita and Smirnov, Alexey and Timm, David D. and Zubrienė, Asta and Baranauskienė, Lina and Morkūnaitė, Vaida and Smirnovienė, Joana and Michailovienė, Vilma and Juozapaitienė, Vaida and Mickevičiūte, Aurelija and Kazokaitė, Justina and Bakšytė, Sandra and Kasiliauskaitė, Aistė and Jachno, Jelena and Revuckiene, Jurgita and Kišonaitė, Miglė and Pilipuitytė, Vilma and Ivanauskaitė, Eglė and Milinaviciutė, Goda and Smirnovas, Vytautas and Petrikaitė, Vilma and Kairys, Visvaldas and Petrauskas, Vytautas and Norvaišas, Povilas and Lingė, Darius and Gibieža, Paulius and Čapkauskaitė, Edita and Zakšauskas, Audrius and Kazlauskas, Egidijus and Manakova, Elena and Gražulis, Saulius and Ladbury, John E. and Matulis, Daumantas},
  title = {Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX},
  journal = {J. Med. Chem.},
  year = {2014},
  volume = {57},
  number = {22},
  pages = {9435-9446},
  doi = {https://doi.org/10.1021/jm501003k}
}

@article{Dudutiene2013,
  author = {Dudutienė, Virginija and Zubrienė, Asta and Smirnov, Alexey and Gylytė, Joana and Timm, David and Manakova, Elena and Gražulis, Saulius and Matulis, Daumantas},
  title = {4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII},
  journal = {Bioorganic & Medicinal Chemistry},
  year = {2013},
  volume = {21},
  number = {7},
  pages = {2093-2106},
  doi = {https://doi.org/10.1016/j.bmc.2013.01.008}
}

@article{Dudutiene2015,
  author = {Dudutienė, Virginija and Zubrienė, Asta and Smirnov, Alexey and Timm, David D. and Smirnovienė, Joana and Kazokaitė, Justina and Michailovienė, Vilma and Zakšauskas, Audrius and Manakova, Elena and Gražulis, Saulius and Matulis, Daumantas},
  title = {Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases},
  journal = {Chemmedchem},
  year = {2015},
  volume = {10},
  number = {4},
  pages = {662-687},
  doi = {https://doi.org/10.1002/cmdc.201402490}
}

@article{Golovenko2014,
  author = {Golovenko, Dmitrij and Manakova, Elena and Zakrys, Linas and Zaremba, Mindaugas and Sasnauskas, Giedrius and Gražulis, Saulius and Šikšnys, Virginijus},
  title = {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},
  journal = {Nucleic Acids Res.},
  year = {2014},
  volume = {42},
  number = {6},
  pages = {4113-4122},
  doi = {https://doi.org/10.1093/nar/gkt1368}
}

@article{Grazulis2009,
  author = {Gražulis, Saulius and Chateigner, Daniel and Downs, Robert T. and Yokochi, A. F. T. and Quirós, Miguel and Lutterotti, Luca and Manakova, Elena and Butkus, Justas and Moeck, Peter and Le Bail, Armel},
  title = {Crystallography Open Database -- an open-access collection of crystal structures},
  journal = {J. Appl. Crystallogr.},
  year = {2009},
  volume = {42},
  number = {4},
  pages = {726--729},
  url = {http://dx.doi.org/10.1107/S0021889809016690},
  doi = {https://doi.org/10.1107/S0021889809016690}
}

@article{Grazulis2012,
  author = {Gražulis, Saulius and Daškevič, Adriana and Merkys, Andrius and Chateigner, Daniel and Lutterotti, Luca and Quirós, Miguel and Serebryanaya, Nadezhda R. and Moeck, Peter and Downs, Robert T. and Le Bail, Armel},
  title = {Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration},
  journal = {Nucleic Acids Res.},
  year = {2012},
  volume = {40},
  number = {D1},
  pages = {D420-D427},
  url = {http://nar.oxfordjournals.org/content/40/D1/D420.abstract},
  doi = {https://doi.org/10.1093/nar/gkr900}
}

@article{Kisonaite2014,
  author = {Kišonaitė, Miglė and Zubrienė, Asta and Čapkauskaitė, Edita and Smirnov, Alexey and Smirnovienė, Joana and Kairys, Visvaldas and Michailovienė, Vilma and Manakova, Elena and Gražulis, Saulius and Matulis, Daumantas},
  title = {Intrinsic thermodynamics and structure correlation of benzenesulfonamides with a pyrimidine moiety binding to carbonic anhydrases I, II, VII, XII, and XIII},
  journal = {Plos One},
  year = {2014},
  volume = {9},
  number = {12},
  pages = {e114106},
  doi = {https://doi.org/10.1371/journal.pone.0114106}
}

@conference{Manakova2012,
  author = {Manakova, E. and Golovenko, D. and Gražulis, Saulius and Zaremba, M. and Šikšnys, V.},
  title = {Structural mechanism of cognate DNA recognition by the BfiI restriction enzyme},
  journal = {FEBS J.},
  year = {2012},
  volume = {279},
  pages = {446-447},
  doi = {https://doi.org/10.1111/j.1742-4658.2010.08705.x}
}

@article{Manakova2012a,
  author = {Manakova, Elena and Gražulis, Saulius and Zaremba, Mindaugas and Tamulaitienė, Giedrė and Golovenko, Dmitrij and Šikšnys, Virginijus},
  title = {Structural mechanisms of the degenerate sequence recognition by Bse634I restriction endonuclease},
  journal = {Nucleic Acids Res.},
  year = {2012},
  volume = {40},
  number = {14},
  pages = {6741-6751},
  doi = {https://doi.org/10.1093/nar/gks300}
}

@article{Matulis2013,
  author = {Matulis, Daumantas and Čapkauskaitė, Edita and Zubrienė, Asta and Baranauskienė, Lina and Tamulaitienė, Giedrė and Manakova, Elena and Kairys, Visvaldas and Gražulis, Saulius and Tumkevicius, Sigitas},
  title = {Design, synthesis, binding, crystallography, and docking of [(2-pyrimidinylthio) acetyl] benzenesulfonamides as inhibitors of human carbonic anhydrases},
  journal = {Biophys. J.},
  year = {2013},
  volume = {104},
  number = {2},
  pages = {558A-559A},
  doi = {https://doi.org/10.1016/j.bpj.2012.11.3095}
}

@conference{Matulis2014,
  author = {Matulis, Daumantas and Gylytė, Joana and Zubrienė, Asta and Dudutienė, Virginija and Smirnov, Alexey and Manakova, Lena and Gražulis, Saulius},
  title = {Structure-thermodynamics correlations of fluorinated benzensulfonamides as inhibitors of human carbonic anhydrases},
  journal = {Biophys. J.},
  year = {2014},
  volume = {106},
  number = {2},
  pages = {262A},
  doi = {https://doi.org/10.1016/j.bpj.2013.11.1543}
}

@article{Rutkauskas2014,
  author = {Rutkauskas, Kęstutis and Zubrienė, Asta and Tumošiene, Ingrida and Kantminienė, Kristina and Kazemekaitė, Marytė and Smirnov, Alexey and Kazokaitė, Justina and Morkūnaitė, Vaida and Čapkauskaitė, Edita and Manakova, Elena and Gražulis, Saulius and Beresnevičius, Zigmuntas J. and Matulis, Daumantas},
  title = {4-Amino-substituted benzenesulfonamides as inhibitors of human carbonic anhydrases},
  journal = {Molecules},
  year = {2014},
  volume = {19},
  number = {11},
  pages = {17356-17380},
  doi = {https://doi.org/10.3390/molecules191117356}
}

@article{Sukackaite2012,
  author = {Sukackaitė, Rasa and Gražulis, Saulius and Tamulaitis, Gintautas and Šikšnys, Virginijus},
  title = {The recognition domain of the methyl-specific endonuclease McrBC flips out 5-methylcytosine},
  journal = {Nucleic Acids Res.},
  year = {2012},
  volume = {40},
  number = {15},
  pages = {7552-7562},
  doi = {https://doi.org/10.1093/nar/gks332}
}

@article{Tamulaitiene2014,
  author = {Tamulaitienė, Giedrė and Šilanskas, Arunas and Gražulis, Saulius and Zaremba, Mindaugas and Šikšnys, Virginijus},
  title = {Crystal structure of the R-protein of the multisubunit ATP-dependent restriction endonuclease NgoAVII},
  journal = {Nucleic Acids Res.},
  year = {2014},
  volume = {42},
  number = {22},
  pages = {14022-14030},
  doi = {https://doi.org/10.1093/nar/gku1237}
}

@conference{Timm2013,
  author = {Timm, D. and Zubrienė, A. and Gylytė, J. and Dudutienė, V. and Smirnov, A. and Manakova, E. and Gražulis, Saulius and Matulis, D.},
  title = {Thermodynamics of inhibitor binding to several recombinant carbonic anhydrases isoforms},
  journal = {FEBS J.},
  year = {2013},
  volume = {280},
  pages = {148},
  doi = {https://doi.org/10.1111/febs.12340}
}

@conference{Zubriene2013,
  author = {Zubrienė, A. and Dudutienė, V. and Smirnov, A. and Timm, D. and Gylytė, J. and Manakova, E. and Gražulis, Saulius and Matulis, D.},
  title = {Thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamides binding to carbonic anhydrase isozymes},
  journal = {Eur. Biophys. J. Biophy.},
  year = {2013},
  volume = {42},
  pages = {S185},
  url = {https://link.springer.com/journal/249/42/1/suppl}
}

@article{Zubriene2015,
  author = {Zubrienė, Asta and Smirnovienė, Joana and Smirnov, Alexey and Morkūnaitė, Vaida and Michailovienė, Vilma and Jachno, Jelena and Juozapaitienė, Vaida and Norvaišas, Povilas and Manakova, Elena and Gražulis, Saulius and Matulis, Daumantas},
  title = {Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry},
  journal = {Biophys. Chem.},
  year = {2015},
  volume = {205},
  pages = {51-65},
  doi = {https://doi.org/10.1016/j.bpc.2015.05.009}
}

@article{Grazulis2015,
  author = {Gražulis, Saulius and Merkys, Andrius and Vaitkus, Antanas and Okulič-Kazarinas, Mykolas},
  title = {Computing stoichiometric molecular composition from crystal structures},
  journal = {J. Appl. Crystallogr.},
  year = {2015},
  volume = {48},
  pages = {85-91},
  url = {http://dx.doi.org/10.1107/S1600576714025904},
  doi = {https://doi.org/10.1107/S1600576714025904}
}

@article{Pepponi2012,
  author = {Giancarlo Pepponi and Saulius Gražulis and Daniel Chateigner},
  title = {MPOD: A Material Property Open Database linked to structural information},
  journal = {Nucl. Instrum. Methods Phys. Res. Sect. B Beam Interact. Mater. At.},
  year = {2012},
  volume = {284},
  number = {0},
  pages = {10 - 14},
  note = {E-MRS 2011 Spring Meeting, Symposium M: X-ray techniques for materials research-from laboratory sources to free electron lasers},
  url = {http://www.sciencedirect.com/science/article/pii/S0168583X11008639},
  doi = {https://doi.org/10.1016/j.nimb.2011.08.070}
}

@article{Baranauskiene2010,
  author = {Baranauskienė, L. and Hilvo, M. and Matulienė, J. and Golovenko, D. and Manakova, E. and Dudutienė, V. and Michailovienė, V. and Torresan, J. and Jachno, J. and Parkkila, S. and Maresca, A. and Supuran, C. T. and Gražulis, Saulius and Matulis, D.},
  title = {Inhibition and binding studies of carbonic anhydrase isozymes I, II and IX with benzimidazo[1,2-c][1,2,3]thiadiazole-7-sulphonamides},
  journal = {Enzyme Inhib. Med. Chem.},
  year = {2010},
  volume = {25},
  number = {6},
  pages = {863-870},
  doi = {https://doi.org/10.3109/14756360903571685}
}

@article{Capkauskaite2010,
  author = {Edita Čapkauskaitė and Lina Baranauskienė and Dmitrij Golovenko and Elena Manakova and Saulius Gražulis and Sigitas Tumkevičius and Daumantas Matulis},
  title = {Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII.},
  journal = {Bioorg. Med. Chem.},
  school = {Laboratory of Biothermodynamics and Drug Design, Institute of Biotechnology, Graičiūno 8, Vilnius LT-02241, Lithuania.},
  year = {2010},
  volume = {18},
  number = {21},
  pages = {7357--7364},
  url = {http://dx.doi.org/10.1016/j.bmc.2010.09.016},
  doi = {https://doi.org/10.1016/j.bmc.2010.09.016}
}

@article{Golovenko2009,
  author = {Dmitrij Golovenko and Elena Manakova and Giedrė Tamulaitienė and Saulius Gražulis and Virginijus Šikšnys},
  title = {Structural mechanisms for the 5'-CCWGG sequence recognition by the N- and C-terminal domains of EcoRII.},
  journal = {Nucleic Acids Res.},
  school = {Institute of Biotechnology, Graiciuno 8, LT-02241 Vilnius, Lithuania.},
  year = {2009},
  volume = {37},
  number = {19},
  pages = {6613--6624},
  url = {http://dx.doi.org/10.1093/nar/gkp699},
  doi = {https://doi.org/10.1093/nar/gkp699}
}

@article{Grazulis2010,
  author = {Saulius Gražulis and Justas Butkus and Robert Downs and Miguel Quirós Olozábal and Le Bail, Armel},
  title = {Software for maintaining and expanding the Crystallography Open Database},
  journal = {Acta Crystallogr. A},
  publisher = {International Union of Crystallography (IUCr)},
  year = {2010},
  volume = {66},
  number = {a1},
  pages = {s313},
  doi = {https://doi.org/10.1107/S0108767310092810}
}

@article{Sudzius2010,
  author = {Jurgis Sūdžius and Lina Baranauskienė and Dmitrij Golovenko and Jurgita Matulienė and Vilma Michailovienė and Jolanta Torresan and Jelena Jachno and Rasa Sukackaitė and Elena Manakova and Saulius Gražulis and Sigitas Tumkevičius and Daumantas Matulis},
  title = {4-[N-(substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII.},
  journal = {Bioorg. Med. Chem.},
  school = {Department of Organic Chemistry, Faculty of Chemistry, Vilnius University, Naugarduko 24, LT-03225 Vilnius, Lithuania.},
  year = {2010},
  volume = {18},
  number = {21},
  pages = {7413--7421},
  url = {http://dx.doi.org/10.1016/j.bmc.2010.09.011},
  doi = {https://doi.org/10.1016/j.bmc.2010.09.011}
}

@article{Bozic1996,
  author = {D. Bozic and Saulius Gražulis and V. Šikšnys and R. Huber},
  title = {Crystal structure of {C}itrobacter freundii\/ restriction endonuclease {Cfr}\/10I at 2.15 Å resolution.},
  journal = {J. Mol. Biol.},
  school = {Max-Planck-Institut für Biochemie, Planegg-Martinsried Germany.},
  year = {1996},
  volume = {255},
  number = {1},
  pages = {176--186},
  url = {http://dx.doi.org/10.1006/jmbi.1996.0015},
  doi = {https://doi.org/10.1006/jmbi.1996.0015}
}

@article{Deibert1999,
  author = {M. Deibert and Saulius Gražulis and A. Janulaitis and V. Šikšnys and R. Huber},
  title = {Crystal structure of MunI restriction endonuclease in complex with cognate DNA at 1.7 Å resolution.},
  journal = {EMBO J.},
  school = {Max-Planck-Institut für Biochemie, D-82152 Planegg-Martinsried, Germany. deibert@biochem.mpg.de},
  year = {1999},
  volume = {18},
  number = {21},
  pages = {5805--5816},
  url = {http://dx.doi.org/10.1093/emboj/18.21.5805},
  doi = {https://doi.org/10.1093/emboj/18.21.5805}
}

@article{Deibert2000,
  author = {M. Deibert and Saulius Gražulis and G. Sasnauskas and V. Šikšnys and R. Huber},
  title = {Structure of the tetrameric restriction endonuclease NgoMIV in complex with cleaved DNA.},
  journal = {Nat. Struct. Biol.},
  school = {Max-Planck-Institut für Biochemie, D-82152 Planegg-Martinsried, Germany. markus.deibert@cii.de},
  year = {2000},
  volume = {7},
  number = {9},
  pages = {792--799},
  url = {http://dx.doi.org/10.1038/79032},
  doi = {https://doi.org/10.1038/79032}
}

@article{Grazulis2002,
  author = {Saulius Gražulis and Markus Deibert and Renata Rimseliene and Remigijus Skirgaila and Giedrius Sasnauskas and Arunas Lagunavicius and Vladimir Repin and Claus Urbanke and Robert Huber and Virginijus Šikšnys},
  title = {Crystal structure of the Bse634I restriction endonuclease: comparison of two enzymes recognizing the same DNA sequence.},
  journal = {Nucleic Acids Res.},
  school = {Max-Planck Institut für Biochemie, Abt. Strukturforschung, Am Klopferspitz 18a, D-82152 Martinsried (bei München), Germany. grazulis@ibt.lt},
  year = {2002},
  volume = {30},
  number = {4},
  pages = {876--885},
  doi = {https://doi.org/10.1093/nar/30.4.876}
}

@article{Lagunavicius1997,
  author = {A. Lagunavicius and Saulius Gražulis and E. Balčiūnaitė and D. Vainius and V. Šikšnys},
  title = {DNA binding specificity of MunI restriction endonuclease is controlled by pH and calcium ions: involvement of active site carboxylate residues.},
  journal = {Biochemistry},
  school = {Institute of Biotechnology, Graiciuno 8, Vilnius 2028, Lithuania.},
  year = {1997},
  volume = {36},
  number = {37},
  pages = {11093--11099},
  url = {http://dx.doi.org/10.1021/bi963126a},
  doi = {https://doi.org/10.1021/bi963126a}
}

@article{Siksnys1999,
  author = {V. Šikšnys and R. Skirgaila and G. Sasnauskas and C. Urbanke and D. Cherny and Saulius Gražulis and R. Huber},
  title = {The Cfr10I restriction enzyme is functional as a tetramer.},
  journal = {J. Mol. Biol.},
  school = {Institute of Biotechnology, Lithuania. Siksnys@ibt.lt},
  year = {1999},
  volume = {291},
  number = {5},
  pages = {1105--1118},
  url = {http://dx.doi.org/10.1006/jmbi.1999.2977},
  doi = {https://doi.org/10.1006/jmbi.1999.2977}
}

@article{Skirgaila1998,
  author = {R. Skirgaila and Saulius Gražulis and D. Bozic and R. Huber and V. Šikšnys},
  title = {Structure-based redesign of the catalytic/metal binding site of Cfr10I restriction endonuclease reveals importance of spatial rather than sequence conservation of active centre residues.},
  journal = {J. Mol. Biol.},
  school = {Institute of Biotechnology, Vilnius, Lithuania.},
  year = {1998},
  volume = {279},
  number = {2},
  pages = {473--481},
  url = {http://dx.doi.org/10.1006/jmbi.1998.1803},
  doi = {https://doi.org/10.1006/jmbi.1998.1803}
}

@article{Sukackaite2008,
  author = {Rasa Sukackaitė and Saulius Gražulis and Matthias Bochtler and Virginijus Šikšnys},
  title = {The recognition domain of the BpuJI restriction endonuclease in complex with cognate DNA at 1.3 Å resolution.},
  journal = {J. Mol. Biol.},
  school = {Institute of Biotechnology, Graiciuno 8, 02241 Vilnius, Lithuania.},
  year = {2008},
  volume = {378},
  number = {5},
  pages = {1084--1093},
  url = {http://dx.doi.org/10.1016/j.jmb.2008.03.041},
  doi = {https://doi.org/10.1016/j.jmb.2008.03.041}
}

@article{Tamulaitiene2004,
  author = {Giedrė Tamulaitienė and Saulius Gražulis and Arvydas Janulaitis and Robert Janowski and Grzegorz Bujacz and Mariusz Jaskolski},
  title = {Crystallization and preliminary crystallographic studies of a bifunctional restriction endonuclease Eco57I.},
  journal = {Biochim. Biophys. Acta},
  school = {Institute of Biotechnology, Graiciuno 8, LT2028 Vilnius, Lithuania. eigie@ibt.lt},
  year = {2004},
  volume = {1698},
  number = {2},
  pages = {251--254},
  url = {http://dx.doi.org/10.1016/j.bbapap.2003.12.006},
  doi = {https://doi.org/10.1016/j.bbapap.2003.12.006}
}

@article{Tamulaitiene2006,
  author = {Giedrė Tamulaitienė and Arturas Jakubauskas and Claus Urbanke and Robert Huber and Saulius Gražulis and Virginijus Šikšnys},
  title = {The crystal structure of the rare-cutting restriction enzyme SdaI reveals unexpected domain architecture.},
  journal = {Structure},
  school = {Institute of Biotechnology, Graiciuno 8, LT-02241 Vilnius, Lithuania.},
  year = {2006},
  volume = {14},
  number = {9},
  pages = {1389--1400},
  url = {http://dx.doi.org/10.1016/j.str.2006.07.002},
  doi = {https://doi.org/10.1016/j.str.2006.07.002}
}

@article{Bartolucci2005,
  author = {Cecilia Bartolucci and Doriano Lamba and Saulius Gražulis and Elena Manakova and Hermann Heumann},
  title = {Crystal structure of wild-type chaperonin GroEL.},
  journal = {J. Mol. Biol.},
  school = {Istituto di Cristallografia, CNR, P.O. Box 10, I-00016 Monterotondo Stazione Roma, Italy. cecilia.bartolucci@ic.cnr.it},
  year = {2005},
  volume = {354},
  number = {4},
  pages = {940--951},
  url = {http://dx.doi.org/10.1016/j.jmb.2005.09.096},
  doi = {https://doi.org/10.1016/j.jmb.2005.09.096}
}

@article{Bochtler2006,
  author = {Matthias Bochtler and Roman H. Szczepanowski and Gintautas Tamulaitis and Saulius Gražulis and Honorata Czapinska and Elena Manakova and Virginijus Šikšnys},
  title = {Nucleotide flips determine the specificity of the Ecl18kI restriction endonuclease.},
  journal = {EMBO J.},
  school = {International Institute of Molecular and Cell Biology, Warsaw, Poland. MBochtler@iimcb.gov.pl},
  year = {2006},
  volume = {25},
  number = {10},
  pages = {2219--2229},
  url = {http://dx.doi.org/10.1038/sj.emboj.7601096},
  doi = {https://doi.org/10.1038/sj.emboj.7601096}
}

@article{Grazulis2005,
  author = {Saulius Gražulis and Elena Manakova and Manfred Roessle and Matthias Bochtler and Giedrė Tamulaitienė and Robert Huber and Virginijus Šikšnys},
  title = {Structure of the metal-independent restriction enzyme BfiI reveals fusion of a specific DNA-binding domain with a nonspecific nuclease.},
  journal = {Proc. Natl. Acad. Sci. USA},
  school = {Laboratory of Protein-DNA Interaction, Institute of Biotechnology, Graiciuno 8, LT-02241 Vilnius, Lithuania. grazulis@ibt.lt},
  year = {2005},
  volume = {102},
  number = {44},
  pages = {15797--15802},
  url = {http://dx.doi.org/10.1073/pnas.0507949102},
  doi = {https://doi.org/10.1073/pnas.0507949102}
}

@article{Neely2005,
  author = {Robert K. Neely and Dalia Daujotytė and Saulius Gražulis and Steven W. Magennis and David T. F. Dryden and Saulius Klimašauskas and Anita C. Jones},
  title = {Time-resolved fluorescence of 2-aminopurine as a probe of base flipping in M.HhaI-DNA complexes.},
  journal = {Nucleic Acids Res.},
  school = {School of Chemistry, The University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, UK.},
  year = {2005},
  volume = {33},
  number = {22},
  pages = {6953--6960},
  url = {http://dx.doi.org/10.1093/nar/gki995},
  doi = {https://doi.org/10.1093/nar/gki995}
}