Výsledky vyhledávání - "Saulius Grazulis"

Akademický článek

A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database

Autor: Antanas Vaitkus, Andrius Merkys, Thomas Sander, Miguel Quirós, Paul A. Thiessen, Evan E. Bolton, Saulius Gražulis

Publikováno v: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-15 (2023)

Abstract Knowledge about the 3-dimensional structure, orientation and interaction of chemical compounds is important in many areas of science and technology. X-ray crystallography is one of the experimental techniques capable of providing a large amo

Externí odkaz: https://doaj.org/article/5b4f5ffb853145268e821356880e0fa4

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Akademický článek

Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding

Autor: Alexey Smirnov, Asta Zubrienė, Elena Manakova, Saulius Gražulis, Daumantas Matulis

Publikováno v: PeerJ, Vol 6, p e4412 (2018)

The structure-thermodynamics correlation analysis was performed for a series of fluorine- and chlorine-substituted benzenesulfonamide inhibitors binding to several human carbonic anhydrase (CA) isoforms. The total of 24 crystal structures of 16 inhib

Externí odkaz: https://doaj.org/article/9e48069b53bf415b976979ce75690685

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Akademický článek

Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII.

Autor: Miglė Kišonaitė, Asta Zubrienė, Edita Capkauskaitė, Alexey Smirnov, Joana Smirnovienė, Visvaldas Kairys, Vilma Michailovienė, Elena Manakova, Saulius Gražulis, Daumantas Matulis

Publikováno v: PLoS ONE, Vol 9, Iss 12, p e114106 (2014)

The early stage of drug discovery is often based on selecting the highest affinity lead compound. To this end the structural and energetic characterization of the binding reaction is important. The binding energetics can be resolved into enthalpic an

Externí odkaz: https://doaj.org/article/02bd957a8189462b92173944f1ed285f

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Increasing exploration efficiency with SOLSA Expert System

Autor: A. Kanzari, M. Le Guen, Y. El Mendili, T. Teerlink, Gino Mariotto, Evgeny Borovin, Henry Pillière, A. El Mendili, Thomas Lefevre, Beate Orberger, Cédric Duée, Luca Lutterotti, Saulius Grazulis, Harm Nolte, Daniel Chateigner, C. Bessin, M Secchi, Sylvain Delchini, Mauro Bortolotti

Publikováno v: Scopus-Elsevier
Mineral Exploration Symposium
Mineral Exploration Symposium, Sep 2020, Virtual Event, France. pp.1-5, ⟨10.3997/2214-4609.202089024⟩

SOLSA is the first automated expert system for on-site cores analysis. The scope is to provide a prototype to be an innovative and necessary tool for geo-metallurgy, in order to optimize the valorization of the ore. The Expert System consists in the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb95a21880570d37183a7fd805ef0e5c
https://doi.org/10.3997/2214-4609.202089024

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Associations of vascular calcification, calcium phosphate disturbances, FGF 23 and Matrix Gla protein with mortality of hemodialysis patients: one center cohort study

Autor: Inga Arune Bumblyte, Egle Jonaitiene, Edita Ziginskiene, Vytautas Kuzminskis, Erika Skrodeniene, Saulius Grazulis, Ruta Vaiciuniene, Vaida Petrauskiene

Publikováno v: Romanian Journal of Laboratory Medicine, Vol 26, Iss 4, Pp 451-460 (2018)

Background and objectives: Vascular calcification (VC) is one of the factors associated with mortality in hemodialysis (HD) patients. The purpose of the study was to assess associations between prevalent VC and disturbances of calcium-phosphate metab

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79912b0cdd032df327642dca0b5d0286
https://doi.org/10.2478/rrlm-2018-0034

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Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases

Autor: M. Kisonaite, Vaida Linkuviene, Edita Capkauskaite, Elena Manakova, Daumantas Matulis, Saulius Grazulis, Audrius Zakšauskas, L. Jezepcikas, Alexey Smirnov

Publikováno v: European Journal of Medicinal Chemistry. 156:61-78

Rational design of compounds that would bind specific pockets of the target proteins is a difficult task in drug design. The 12 isoforms of catalytically active human carbonic anhydrases (CAs) have highly similar active sites that make it difficult t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34a66e7b437aa7941a3d36089b4a83a5
https://doi.org/10.1016/j.ejmech.2018.06.059

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The representation of coupling interactions in the Material Properties Open Database (MPOD)

Autor: Saulius Grazulis, Daniel Chateigner, M. E. Fuentes-Montero, Giancarlo Pepponi, Luis E. Fuentes-Cobas

Publikováno v: Advances in Applied Ceramics
Advances in Applied Ceramics, Maney Publishing, 2017, 116 (8), pp.428-433. ⟨10.1080/17436753.2017.1343782⟩
Advances in Applied Ceramics, 2017, 116 (8), pp.428-433. ⟨10.1080/17436753.2017.1343782⟩

International audience; The Material Properties Open Database (MPOD, http//mpod.cimav.edu.mx) is a functional element of the web-based open databases system linked with crystallography. MPOD delivers single-crystal tensor properties in several repres

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c02127bad78c775ce1afdad1f9182006
https://doi.org/10.1080/17436753.2017.1343782

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Association between vascular calcification assessed by simple radiography and non-fatal cardiovascular events in hemodialysis patients

Autor: Edita Ziginskiene, Ruta Vaiciuniene, Inga Arune Bumblyte, Egle Jonaitiene, Vaida Petrauskiene, Vytautas Kuzminskis, Saulius Grazulis

Publikováno v: Néphrologie & Thérapeutique. 12:503-507

Vascular calcification (VC) is one of the factors associated with cardiovascular mortality in hemodialysis (HD) patients. Recommendations concerning screening for VC differ. Possible ability to prevent and reversibility of VC are major subjects on de

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e214d8a61693901fcc8778501620ec1
https://doi.org/10.1016/j.nephro.2016.06.005

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Building a Hyperspectral Library and its Incorporation into Sparse Unmixing for Mineral Identification

Autor: Monique Le Guen, Anne Salaün, Nicolas Maubec, Ali Mohammad-Djafari, Cédric Duée, M.W.N. Buxton, Céline Rodriguez, Thanh Bui, Thomas Wallmach, Henry Pillière, Thomas Lefevre, Dominique Harang, Saulius Grazulis, Beate Orberger, Daniel Chateigner, Antanas Vaitkus, Yassine El Mendili, S. B. Blancher, Xavier Bourrat

Publikováno v: IGARSS 2018-2018 IEEE International Geoscience and Remote Sensing Symposium
IGARSS 2018-2018 IEEE International Geoscience and Remote Sensing Symposium, Jul 2018, Valencia, France. pp.4261-4264, ⟨10.1109/IGARSS.2018.8519131⟩
IGARSS

International audience; The objective of the SOLSA project (EU-H2020) is to develop an analytical expert system for on-line-on-mine-real-time mineralogical and geochemical analyses on sonic drill cores. As one aspect of the system, this paper present

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bad0622796cff5d198fdc2ef2728f0de
https://brgm.hal.science/hal-02734395

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