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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: merkys a. Database (Oxford). 2023 Jun 8;2023:baad040. doi: 10.1093/database/baad040. Database (Oxford). 2023. PMID: 37290059 Free PMC article.
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: merkys a. Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z. Sci Data. 2021. PMID: 34385453 Free PMC article.
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.
Huber SP, Zoupanos S, Uhrin M, Talirz L, Kahle L, Häuselmann R, Gresch D, Müller T, Yakutovich AV, Andersen CW, Ramirez FF, Adorf CS, Gargiulo F, Kumbhar S, Passaro E, Johnston C, Merkys A, Cepellotti A, Mounet N, Marzari N, Kozinsky B, Pizzi G. Huber SP, et al. Among authors: merkys a. Sci Data. 2020 Sep 8;7(1):300. doi: 10.1038/s41597-020-00638-4. Sci Data. 2020. PMID: 32901044 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: merkys 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.
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