Search Results - "Dal Peraro, M"

Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations by Peraro, M. Dal, Spiegel, Katrin, Lamoureux, Guillaume, Vivo, Marco De, DeGrado, William F., Klein, Michael L.

“…Almost half of the proteome of living organisms is constituted of metalloproteins. Unfortunately, the ability of the current generation of molecular dynamics…”
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Ultrasensitive Label-Free Detection of Protein–Membrane Interaction Exemplified by Toxin-Liposome Insertion by Schönfeldová, T, Okur, H. I, Vezočnik, V, Iacovache, I, Cao, C, Dal Peraro, M, Maček, P, Zuber, B, Roke, S

“…Measuring the high-affinity binding of proteins to liposome membranes remains a challenge. Here, we show an ultrasensitive and direct detection of protein…”
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The Polyglutamine Expansion at the N-Terminal of Huntingtin Protein Modulates the Dynamic Configuration and Phosphorylation of the C-Terminal HEAT Domain by Jung, Taeyang, Shin, Baehyun, Tamo, Giorgio, Kim, Hyeongju, Vijayvargia, Ravi, Leitner, Alexander, Marcaida, Maria J., Astorga-Wells, Juan, Jung, Roy, Aebersold, Ruedi, Peraro, Matteo Dal, Hebert, Hans, Seong, Ihn Sik, Song, Ji-Joon

“…The polyQ expansion in huntingtin protein (HTT) is the prime cause of Huntington's disease (HD). The recent cryoelectron microscopy (cryo-EM) structure of…”
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Solute-Solvent Charge Transfer in Aqueous Solution by Dal Peraro, Matteo, Raugei, Simone, Carloni, Paolo, Klein, Michael L.

“…H bonds as main electron‐transfer vehicles: DFT molecular dynamics simulations on the GlyGly peptide in water indicate that solute–‐solvent interactions appear…”
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Water-Assisted Reaction Mechanism of Monozinc β-Lactamases by Dal Peraro, Matteo, Llarrull, Leticia I, Rothlisberger, Ursula, Vila, Alejandro J, Carloni, Paolo

“…Hybrid Car−Parrinello QM/MM calculations are used to investigate the reaction mechanism of hydrolysis of a common β-lactam substrate (cefotaxime) by the…”
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Substrate binding to mononuclear metallo-β-lactamase from Bacillus cereus by Dal Peraro, Matteo, Vila, Alejandro J., Carloni, Paolo

“…Structure and dynamics of substrate binding (cefotaxime) to the catalytic pocket of the mononuclear zinc‐β‐lactamase from Bacillus cereus are investigated by…”
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Protonation State of Asp120 in the Binuclear Active Site of the Metallo-β-Lactamase from Bacteroides fragilis by Dal Peraro, Matteo, Vila, Alejandro J, Carloni, Paolo

“…The determination of the protonation state of enzyme active sites may be crucial for the investigation of their mechanism of action. In the bizinc β-lactamase…”
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Structural determinants and hydrogen-bond network of the mononuclear zinc(II)-beta-lactamase active site by Dal Peraro, Matteo, Vila, Alejandro J, Carloni, Paolo

“…Zinc(II)-beta-lactamases are among the latest generation of antibiotic-resistant enzymes developed by bacteria against beta-lactams. Here we have used density…”
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Ser133 phosphate-KIX interactions in the CREB-CBP complex: an ab initio molecular dynamics study by Dal Peraro, M, Alber, F, Carloni, P

“…Cyclic AMP response element binding protein (CREB) is involved in activation of transcriptional DNA machinery by binding to the coactivator CREB-binding…”
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