Nucleotide binding triggers a conformational change of the CBS module of the magnesium transporter CNNM2 from a twisted towards a flat structure
Corral-Rodríguez, María Ángeles, Stuiver, Marchel, Abascal-Palacios, Guillermo, Diercks, Tammo, Oyenarte, Iker, Ereño-Orbea, June, de Opakua, Alain Ibáñez, Blanco, Francisco J, Encinar, José Antonio, Spiwok, Vojtêch, Terashima, Hiroyuki, Accardi, Alessio, Müller, Dominik, Martínez-Cruz, Luis Alfonso
Published in Biochemical journal (15.11.2014)
Published in Biochemical journal (15.11.2014)
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Journal Article
Uncertainties of predictions from temperature replica exchange simulations
Kříž, Pavel, Beránek, Jan, Spiwok, Vojtěch
Published in The Journal of chemical physics (14.05.2024)
Published in The Journal of chemical physics (14.05.2024)
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Journal Article
Na + /K + -ATPase Revisited: On Its Mechanism of Action, Role in Cancer, and Activity Modulation
Bejček, Jiří, Spiwok, Vojtěch, Kmoníčková, Eva, Rimpelová, Silvie
Published in Molecules (Basel, Switzerland) (28.03.2021)
Published in Molecules (Basel, Switzerland) (28.03.2021)
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Journal Article
Analysis of metadynamics simulations by metadynminer.py
Beránek, Jan, Křenek, Aleš, Spiwok, Vojtěch
Published in Bioinformatics (Oxford, England) (01.10.2024)
Published in Bioinformatics (Oxford, England) (01.10.2024)
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Journal Article
Acceleration of Molecular Simulations by Parametric Time-Lagged tSNE Metadynamics
Hradiská, Helena, Kurečka, Martin, Beránek, Jan, Tedeschi, Guglielmo, Višňovský, Vladimír, Křenek, Aleš, Spiwok, Vojtěch
Published in The journal of physical chemistry. B (01.02.2024)
Published in The journal of physical chemistry. B (01.02.2024)
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Journal Article
Poly-N-Acetyllactosamine Neo-Glycoproteins as Nanomolar Ligands of Human Galectin-3: Binding Kinetics and Modeling
Bumba, Ladislav, Laaf, Dominic, Spiwok, Vojtěch, Elling, Lothar, Křen, Vladimír, Bojarová, Pavla
Published in International journal of molecular sciences (26.01.2018)
Published in International journal of molecular sciences (26.01.2018)
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Journal Article
Property Map Collective Variable as a Useful Tool for a Force Field Correction
Trapl, Dalibor, Krupička, Martin, Višňovský, Vladimír, Hozzová, Jana, Ol’ha, Jaroslav, Křenek, Aleš, Spiwok, Vojtěch
Published in Journal of chemical information and modeling (14.02.2022)
Published in Journal of chemical information and modeling (14.02.2022)
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Journal Article
Free-Energy Surface Prediction by Flying Gaussian Method: Multisystem Representation
Kříž, Pavel, Šućur, Zoran, Spiwok, Vojtěch
Published in The journal of physical chemistry. B (22.11.2017)
Published in The journal of physical chemistry. B (22.11.2017)
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Journal Article
Sampling Enhancement and Free Energy Prediction by the Flying Gaussian Method
Šućur, Zoran, Spiwok, Vojtěch
Published in Journal of chemical theory and computation (13.09.2016)
Published in Journal of chemical theory and computation (13.09.2016)
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Journal Article
Altruistic Metadynamics: Multisystem Biased Simulation
Hošek, Petr, Toulcová, Daniela, Bortolato, Andrea, Spiwok, Vojtěch
Published in The journal of physical chemistry. B (10.03.2016)
Published in The journal of physical chemistry. B (10.03.2016)
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Journal Article
Prediction of pKa in a system with high orthogonal barriers: Alchemical flying Gaussian method
Trapl, Dalibor, del Río, Carmen Cuerdo, Kříž, Pavel, Spiwok, Vojtěch
Published in Chemical physics letters (01.12.2020)
Published in Chemical physics letters (01.12.2020)
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Journal Article
Regioselective 3‐O‐Substitution of Unprotected Thiodigalactosides: Direct Route to Galectin Inhibitors
Vašíček, Tomáš, Spiwok, Vojtěch, Červený, Jakub, Petrásková, Lucie, Bumba, Ladislav, Vrbata, David, Pelantová, Helena, Křen, Vladimír, Bojarová, Pavla
Published in Chemistry : a European journal (03.08.2020)
Published in Chemistry : a European journal (03.08.2020)
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