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Biochemistry|November 16, 2017
Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of CreatininaseJitrayut Jitonnom, Jon I Mujika, Marc W van der Kamp, et al.Journal of Inorganic Biochemistry|July 18, 2020
Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formationRafael Grande-Aztatzi, Elena Formoso, Jon I Mujika, et al.Physical Chemistry Chemical Physics : PCCP|August 19, 2014
Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexesNoelia B Luque, Jon I Mujika, Elixabete Rezabal, et al.Physical Chemistry Chemical Physics : PCCP|February 19, 2016
Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case studyRafael Grande-Aztatzi, Elena Formoso, Jon I Mujika, et al.Physical Chemistry Chemical Physics : PCCP|November 3, 2016
A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acidsJon Uranga, Oier Lakuntza, Eloy Ramos-Cordoba, et al.Dalton Transactions (Cambridge, England : 2003)|January 29, 2019
The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?Gabriele Dalla Torre, Jon I Mujika, Joanna Izabela Lachowicz, et al.Dalton Transactions (Cambridge, England : 2003)|June 20, 2018
Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactionsGabriele Dalla Torre, Jon I Mujika, Elena Formoso, et al.Computational and Structural Biotechnology Journal|April 24, 2014
Aluminium in biological environments: a computational approachJon I Mujika, Elixabete Rezabal, Jose M Mercero, et al.Journal of the Royal Society, Interface|September 11, 2008
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bondsKittusamy Senthilkumar, Jon I Mujika, Kara E Ranaghan, et al.Journal of Biomolecular Structure & Dynamics|March 15, 2021
Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surfaceWijitra Meelua, Tanchanok Wanjai, Natechanok Thinkumrob, et al.Pageof 3