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OPTIMADE, an API for exchanging materials data.
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, Talirz L, Toher C, Winston D, Aversa R, Choudhary K, Colinet P, Curtarolo S, Di Stefano D, Draxl C, Er S, Esters M, Fornari M, Giantomassi M, Govoni M, Hautier G, Hegde V, Horton MK, Huck P, Huhs G, Hummelshøj J, Kariryaa A, Kozinsky B, Kumbhar S, Liu M, Marzari N, Morris AJ, Mostofi AA, Persson KA, Petretto G, Purcell T, Ricci F, Rose F, Scheffler M, Speckhard D, Uhrin M, Vaitkus A, Villars P, Waroquiers D, Wolverton C, Wu M, Yang X. Andersen CW, et al. Among authors: vaitkus a. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
Computing stoichiometric molecular composition from crystal structures.
Gražulis S, Merkys A, Vaitkus A, Okulič-Kazarinas M. Gražulis S, et al. Among authors: vaitkus a. J Appl Crystallogr. 2015 Jan 30;48(Pt 1):85-91. doi: 10.1107/S1600576714025904. eCollection 2015 Feb 1. J Appl Crystallogr. 2015. PMID: 26089747 Free PMC article.
COD::CIF::Parser: an error-correcting CIF parser for the Perl language.
Merkys A, Vaitkus A, Butkus J, Okulič-Kazarinas M, Kairys V, Gražulis S. Merkys A, et al. Among authors: vaitkus a. J Appl Crystallogr. 2016 Feb 1;49(Pt 1):292-301. doi: 10.1107/S1600576715022396. eCollection 2016 Feb 1. J Appl Crystallogr. 2016. PMID: 26937241 Free PMC article.
AceDRG: a stereochemical description generator for ligands.
Long F, Nicholls RA, Emsley P, Graǽulis S, Merkys A, Vaitkus A, Murshudov GN. Long F, et al. Among authors: vaitkus a. Acta Crystallogr D Struct Biol. 2017 Feb 1;73(Pt 2):112-122. doi: 10.1107/S2059798317000067. Epub 2017 Feb 1. Acta Crystallogr D Struct Biol. 2017. PMID: 28177307 Free PMC article.
Raman Open Database: first interconnected Raman-X-ray diffraction open-access resource for material identification.
El Mendili Y, Vaitkus A, Merkys A, Gražulis S, Chateigner D, Mathevet F, Gascoin S, Petit S, Bardeau JF, Zanatta M, Secchi M, Mariotto G, Kumar A, Cassetta M, Lutterotti L, Borovin E, Orberger B, Simon P, Hehlen B, Le Guen M. El Mendili Y, et al. Among authors: vaitkus a. J Appl Crystallogr. 2019 May 28;52(Pt 3):618-625. doi: 10.1107/S1600576719004229. eCollection 2019 Jun 1. J Appl Crystallogr. 2019. PMID: 31236093 Free PMC article.
PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters.
Lingė D, Gedgaudas M, Merkys A, Petrauskas V, Vaitkus A, Grybauskas A, Paketurytė V, Zubrienė A, Zakšauskas A, Mickevičiūtė A, Smirnovienė J, Baranauskienė L, Čapkauskaitė E, Dudutienė V, Urniežius E, Konovalovas A, Kazlauskas E, Shubin K, Schiöth HB, Chen WY, Ladbury JE, Gražulis S, Matulis D. Lingė D, et al. Among authors: vaitkus a. Database (Oxford). 2023 Jun 8;2023:baad040. doi: 10.1093/database/baad040. Database (Oxford). 2023. PMID: 37290059 Free PMC article.
71 results