Search Results - "Mujika, Jon I."

Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes by Luque, Noelia B, Mujika, Jon I, Rezabal, Elixabete, Ugalde, Jesus M, Lopez, Xabier

“…The interaction of aluminum with biomolecular building blocks is a topic of interest as a first step to understand the potential toxic effects of aluminum in…”
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Resonance Structures of the Amide Bond: The Advantages of Planarity by Mujika, Jon I., Matxain, Jon M., Eriksson, Leif A., Lopez, Xabier

“…Delocalization indexes based on magnitudes derived from electron‐pair densities are demonstrated to be useful indicators of electron resonance in amides. These…”
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Aluminium in biological environments: a computational approach by Mujika, Jon I, Rezabal, Elixabete, Mercero, Jose M, Ruipérez, Fernando, Costa, Dominique, Ugalde, Jesus M, Lopez, Xabier

“…The increased availability of aluminium in biological environments, due to human intervention in the last century, raises concerns on the effects that this so…”
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Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission by Mujika, Jon I, Lopez, Xabier, Mulholland, Adrian J

“…Protein splicing is a post-translational process where a biologically inactive protein is activated after the release of a so-called intein domain. In spite of…”
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Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds by Senthilkumar, Kittusamy, Mujika, Jon I, Ranaghan, Kara E, Manby, Frederick R, Mulholland, Adrian J, Harvey, Jeremy N

“…Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly important for the study of chemical reactions and systems in condensed phases…”
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What is the mechanism of formation of hydroxyaluminosilicates? by Beardmore, James, Lopez, Xabier, Mujika, Jon I., Exley, Christopher

“…The formation of hydroxyaluminosilicates is integral to the biogeochemical cycles of aluminium and silicon. The unique inorganic chemistry which underlies…”
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Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions by Mujika, Jon I., Dalla Torre, Gabriele, Formoso, Elena, Grande-Aztatzi, Rafael, Grabowski, Slawomir J., Exley, Christopher, Lopez, Xabier

“…The interaction of aluminum ion Al(III) with polypeptides is a subject of paramount importance, since it is a central feature to understand its deleterious…”
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OH Oxidation Toward S- and OH-Containing Amino Acids by Uranga, Jon, Mujika, Jon I, Matxain, Jon M

“…The hydroxyl radical is the most reactive oxygen species, and it is able to attack macromolecules such as proteins. Such oxidation processes are the cause of a…”
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Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation by Grande-Aztatzi, Rafael, Formoso, Elena, Mujika, Jon I., de Sancho, David, Lopez, Xabier

“…Classical molecular dynamic simulations and density functional theory are used to unveil the interaction of aluminum with various phosphorylated derivatives of…”
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Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical by Uranga, Jon, Mujika, Jon I, Grande-Aztatzi, Rafael, Matxain, Jon M

“…Hydroxyl radical (•OH) is known to be highly reactive. Herein, we analyze the oxidation of acid (Asp and Glu), base (Arg and Lys), and amide (Asn and Gln)…”
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Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase by Jitonnom, Jitrayut, Mujika, Jon I, van der Kamp, Marc W, Mulholland, Adrian J

“…Creatininase catalyzes the conversion of creatinine (a biosensor for kidney function) to creatine via a two-step mechanism: water addition followed by ring…”
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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface by Meelua, Wijitra, Wanjai, Tanchanok, Thinkumrob, Natechanok, Oláh, Julianna, Mujika, Jon I., Ketudat-Cairns, James R., Hannongbua, Supa, Jitonnom, Jitrayut

“…The endo-1,5-α-L-arabinanases, belonging to glycoside hydrolase family 43 (GH43), catalyse the hydrolysis of α-1,5-arabinofuranosidic bonds in…”
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A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids by Uranga, Jon, Lakuntza, Oier, Ramos-Cordoba, Eloy, Matxain, Jon M, Mujika, Jon I

“…Hydroxyl radical (˙OH) is known to be one of the most reactive species. In this work, the hydrogen abstraction by ˙OH from C and C atoms of all amino acids is…”
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Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin by Reilley, David J., Fuller, Jack T., Nechay, Michael R., Victor, Marie, Li, Wei, Ruberry, Josiah D., Mujika, Jon I., Lopez, Xabier, Alexandrova, Anastassia N.

“…An atomistic understanding of metal transport in the human body is critical to anticipate the side effects of metal-based therapeutics and holds promise for…”
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Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis by Mujika, Jon I, Rodríguez-Guerra Pedregal, Jaime, Lopez, Xabier, Ugalde, Jesus M, Rodríguez-Santiago, Luis, Sodupe, Mariona, Maréchal, Jean-Didier

“…Senile plaques are extracellular deposits found in patients with Alzheimer's Disease (AD) and are mainly formed by insoluble fibrils of β-amyloid (Aβ)…”
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Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH by Formoso, Elena, Mujika, Jon I., Grabowski, Slawomir J., Lopez, Xabier

“…Nicotinamide adenine dinucleotide (NADH) is one of the most abundant cofactor employed by proteins and enzymes. The molecule is formed by two nucleotides that…”
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Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations by Mujika, Jon I, Lopez, Xabier, Mulholland, Adrian J

“…Protein splicing is a post-translational process in which a biologically inactive protein is activated by the release of a segment denoted as an intein. The…”
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Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study by Grande-Aztatzi, Rafael, Formoso, Elena, Mujika, Jon I, Ugalde, Jesus M, Lopez, Xabier

“…Aluminum, the third most abundant element in the Earth's crust and one of the key industrial components of our everyday life, has been associated with several…”
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Theoretical study of the pH-dependent antioxidant properties of vitamin C by Mujika, Jon I., Matxain, Jon M.

“…Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are of utmost importance in the living cell. Vitamin C is known to be one…”
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Reaction Mechanism of the Acidic Hydrolysis of Highly Twisted Amides:  Rate Acceleration Caused by the Twist of the Amide Bond by Mujika, Jon I, Formoso, Elena, Mercero, Jose M, Lopez, Xabier

“…We present an ab initio study of the acid hydrolysis of a highly twisted amide and a planar amide analogue. The aim of these studies is to investigate the…”
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