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S

S. Gražulis

Vilnius University

35H指数
224论文数
6.9K被引数
收录论文 44
发表时间
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Enthalpy–Entropy Compensation in Inhibitor Binding to Carbonic Anhydrase Isozymes碳酸酐酶同工酶抑制剂结合中的焓-熵补偿
errBiophysical Journal
IF3.1
err2026-09-28
err0
PREAI
errVaida Paketurytė-Latvė; Audrius Zakšauskas; Visvaldas Kairys; Edita Čapkauskaitė; Martynas Bagdonas; Alexey Smirnov; Elena Manakova; Saulius Gražulis; Daumantas Matulis
err分享
err收藏
Determination of bonding radii from small-molecule crystal structures从小分子晶体结构中确定键半径
errJournal of Cheminformatics
IF5.7
err2026-06-10
err0
errOAAI
errEglė Šidlauskaitė; Andrius Merkys; Antanas Vaitkus; Algirdas Grybauskas; Saulius Gražulis
err分享
err收藏
Achieving femtomolar affinities in structure-based drug design在基于结构的药物设计中实现飞摩尔级亲和力
errEuropean Biophysics Journal
IF2.4
err2026-01-01
err0
PREAI
errZubriene, Asta; Kurtenoka, Maija; Paketuryte-Latve, Vaida; Leitans, Janis; Manakova, Elena; Zvirblis, Mantas; Kazaks, Andris; Eimonta, Vladislava; Tars, Kaspars; Grazulis, Saulius; Petrauskas, Vytautas; Matuliene, Jurgita; Dudutiene, Virginija; Shubin, Kirill; Matulis, Daumantas
err分享
err收藏
Design of Rigid Compounds to Enhance Selectivity for Carbonic Anhydrase IX
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2025-02-17
err0
PREAI
errVaskevicius, Aivaras; Trumpickaite, Gabriele; Parafjanovic, Edvin; Manakova, Elena; Mickeviciute, Aurelija; Gedgaudas, Marius; Kojis, Tautvydas; Paketuryte-Latve, Vaida; Smirnov, Alexey; Baranauskiene, Lina; Grazulis, Saulius; Zubriene, Asta; Dudutiene, Virginija; Matulis, Daumantas
err分享
err收藏
Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX
errELIFE
IF0
err2024-12-17
err0
errOAAI
errVaskevicius, Aivaras; Baronas, Denis; Leitans, Janis; Kvietkauskaite, Agne; Ruksenaite, Audrone; Manakova, Elena; Toleikis, Zigmantas; Kaupinis, Algirdas; Kazaks, Andris; Gedgaudas, Marius; Mickeviciute, Aurelija; Juozapaitiene, Vaida; Schioeth, Helgi B.; Jaudzems, Kristaps; Valius, Mindaugas; Tars, Kaspars; Grazulis, Saulius; Meyer-Almes, Franz-Josef; Matuliene, Jurgita; Zubriene, Asta; Dudutiene, Virginija; Matulis, Daumantas
err分享
err收藏
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
errDIGITAL DISCOVERY
IF5.6
err2024-01-01
err9
errOAAI
errEvans, Matthew L.; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W.; Andersson, Oskar B.; Beltran, Daniel; Blokhin, Evgeny; Boland, Tara M.; Castaneda Balderas, Ruben; Choudhary, Kamal; Diaz Diaz, Alberto; Dominguez Garcia, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, Maria Elena; Krajewski, Adam M.; Mortensen, Jens Jorgen; Napoles Duarte, Jose Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesus; 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; Grazulis, Saulius; Rignanese, Gian-Marco; Armiento, Rickard
err分享
err收藏
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-12-19
err40
errOAAI
errVaitkus, Antanas; Merkys, Andrius; Sander, Thomas; Quiros, Miguel; Thiessen, Paul A.; Bolton, Evan E.; Grazulis, Saulius
err分享
err收藏
PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters
errDATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION
IF3.6
err2023-06-08
err9
errOAAI
errLinge, Darius; Gedgaudas, Marius; Merkys, Andrius; Petrauskas, Vytautas; Vaitkus, Antanas; Grybauskas, Algirdas; Paketuryte, Vaida; Zubriene, Asta; Zaksauskas, Audrius; Mickeviciute, Aurelija; Smirnoviene, Joana; Baranauskiene, Lina; Capkauskaite, Edita; Dudutiene, Virginija; Urniezius, Ernestas; Konovalovas, Aleksandras; Kazlauskas, Egidijus; Shubin, Kirill; Schioeth, Helgi B.; Chen, Wen-Yih; Ladbury, John E.; Grazulis, Saulius; Matulis, Daumantas
err分享
err收藏
Structural basis for sequence-specific recognition of guide and target strands by the Archaeoglobus fulgidus Argonaute protein
errSCIENTIFIC REPORTS
IF3.9
err2023-04-14
err2
errOAAI
errManakova, Elena; Golovinas, Edvardas; Poceviciute, Reda; Sasnauskas, Giedrius; Grybauskas, Algirdas; Grazulis, Saulius; Zaremba, Mindaugas
err分享
err收藏
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-02-23
err60
errOAAI
errMerkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quiros, Miguel; Grazulis, Saulius
err分享
err收藏
Light-Responsive Oligothiophenes Incorporating Photochromic Torsional Switches
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2022-10-31
err3
errOAAI
errJozeliunaite, Augustina; Rahmanudin, Aiman; Grazulis, Saulius; Baudat, Emilie; Sivula, Kevin; Fazzi, Daniele; Orentas, Edvinas; Sforazzini, Giuseppe
err分享
err收藏
Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases
errPHARMACEUTICALS
IF4.8
err2022-04-13
err4
errOAAI
errBalandis, Benas; Simkunas, Tomas; Paketuryte-Latve, Vaida; Michailoviene, Vilma; Mickeviciute, Aurelija; Manakova, Elena; Grazulis, Saulius; Belyakov, Sergey; Kairys, Visvaldas; Mickevicius, Vytautas; Zubriene, Asta; Matulis, Daumantas
err分享
err收藏
Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle
errBIOPHYSICAL JOURNAL
IF3.1
err2020-10-01
err8
errOAAI
errDudutiene, Virginija; Zubriene, Asta; Kairys, Visvaldas; Smirnov, Alexey; Smirnoviene, Joana; Leitans, Janis; Kazaks, Andris; Tars, Kaspars; Manakova, Lena; Grazulis, Saulius; Matulis, Daumantas
err分享
err收藏
Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms
errEUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
IF5.9
err2020-01-01
err13
PREAI
errZaksauskas, Audrius; Capkauskaite, Edita; Jezecikas, Linas; Linkuviene, Vaida; Paketuryte, Vaida; Smirnov, Alexey; Leitans, Janis; Kazaks, Andris; Dvinskis, Elviss; Manakova, Elena; Grazulis, Saulius; Tars, Kaspars; Matulis, Daumantas
err分享
err收藏
Thermodynamic, kinetic, and structural parameterization of human carbonic anhydrase interactions toward enhanced inhibitor design
errQUARTERLY REVIEWS OF BIOPHYSICS
IF5.3
err2018-11-26
err43
errOAAI
errLinkuviene, Vaida; Zubriene, Asta; Manakova, Elena; Petrauskas, Vytautas; Baranauskiene, Lina; Zaksauskas, Audrius; Smirnov, Alexey; Grazulis, Saulius; Ladbury, John E.; Matulis, Daumantas
err分享
err收藏
Unique mechanism of target recognition by PfoI restriction endonuclease of the CCGG-family
errNUCLEIC ACIDS RESEARCH
IF13.1
err2018-11-16
err3
errOAAI
errTamulaitiene, Giedre; Manakova, Elena; Jovaisaite, Virginija; Tamulaitis, Gintautas; Grazulis, Saulius; Bochtler, Matthias; Siksnys, Virginijus
err分享
err收藏
Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases
errEUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
IF5.9
err2018-08-01
err10
PREAI
errZaksauskas, Audrius; Capkauskaite, Edita; Jezepcikas, Linas; Linkuviene, Vaida; Kisonaite, Migle; Smirnov, Alexey; Manakova, Elena; Grazulis, Saulius; Matulis, Daumantas
err分享
err收藏
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2018-05-18
err177
errOAAI
errQuiros, Miguel; Grazulis, Saulius; Girdzijauskaite, Saule; Merkys, Andrius; Vaitkus, Antanas
err分享
err收藏
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2017-11-14
err17
errOAAI
errMerkys, Andrius; Mounet, Nicolas; Cepellotti, Andrea; Marzari, Nicola; Grazulis, Saulius; Pizzi, Giovanni
err分享
err收藏
Restriction endonuclease AgeI is a monomer which dimerizes to cleave DNA
errNUCLEIC ACIDS RESEARCH
IF13.1
err2016-12-29
err8
errOAAI
errTamulaitiene, Giedre; Jovaisaite, Virginija; Tamulaitis, Gintautas; Songailiene, Inga; Manakova, Elena; Zaremba, Mindaugas; Grazulis, Saulius; Xu, Shuang-yong; Siksnys, Virginijus
err分享
err收藏

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