Search Results - "Meli, Massimiliano"

Revealing Escherichia coli type II l-asparaginase active site flexible loop in its open, ligand-free conformation by Maggi, Maristella, Meli, Massimiliano, Colombo, Giorgio, Scotti, Claudia

“…Since 1993, when the structure of Escherichia coli type II l -asparaginase (EcAII) in complex with l -aspartate was firstly reported, many structures of the…”
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Dynamic diagnosis of familial prion diseases supports the β2-α2 loop as a universal interference target by Meli, Massimiliano, Gasset, Maria, Colombo, Giorgio

“…Mutations in the cellular prion protein associated to familial prion disorders severely increase the likelihood of its misfolding into pathogenic conformers…”
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Editorial: Computational drug discovery for targeting of protein-protein interfaces-Volume II by Morra, Giulia, Meli, Massimiliano, Moroni, Elisabetta, Pandini, Alessandro

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A Hamiltonian replica exchange molecular dynamics (MD) method for the study of folding, based on the analysis of the stabilization determinants of proteins by Meli, Massimiliano, Colombo, Giorgio

“…Herein, we present a novel Hamiltonian replica exchange protocol for classical molecular dynamics simulations of protein folding/unfolding. The scheme starts…”
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Combinatorial drug design targeting multiple cancer signaling networks controlled by mitochondrial Hsp90 by Kang, Byoung Heon, Plescia, Janet, Song, Ho Young, Meli, Massimiliano, Colombo, Giorgio, Beebe, Kristin, Scroggins, Bradley, Neckers, Len, Altieri, Dario C

“…Although therapeutically targeting a single signaling pathway that drives tumor development and/or progression has been effective for a number of cancers, in…”
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A multiscale approach to characterize the early aggregation steps of the amyloid-forming peptide GNNQQNY from the yeast prion sup-35 by Nasica-Labouze, Jessica, Meli, Massimiliano, Derreumaux, Philippe, Colombo, Giorgio, Mousseau, Normand

“…The self-organization of peptides into amyloidogenic oligomers is one of the key events for a wide range of molecular and degenerative diseases…”
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Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines by Bertolani, Arianna, Pizzi, Andrea, Pirrie, Lisa, Gazzera, Lara, Morra, Giulia, Meli, Massimiliano, Colombo, Giorgio, Genoni, Alessandro, Cavallo, Gabriella, Terraneo, Giancarlo, Metrangolo, Pierangelo

“…Although intensively studied, the high‐resolution crystal structure of the peptide DFNKF, the core‐segment of human calcitonin, has never been described. Here…”
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Investigating the dynamic aspects of drug-protein recognition through a combination of MD and NMR analyses: implications for the development of protein-protein interaction inhibitors by Meli, Massimiliano, Pagano, Katiuscia, Ragona, Laura, Colombo, Giorgio

“…In this paper, we investigate the dynamic aspects of the molecular recognition between a small molecule ligand and a flat, exposed protein surface,…”
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Understanding ligand-based modulation of the Hsp90 molecular chaperone dynamics at atomic resolution by Colombo, Giorgio, Morra, Giulia, Meli, Massimiliano, Verkhivker, Gennady

“…Molecular switching and ligand-based modulation of the 90-kDa heat-shock protein (Hsp90) chaperone activity may ultimately facilitate conformational coupling…”
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Chemical Chaperones Modulate the Formation of Metabolite Assemblies by Adsi, Hanaa, Levkovich, Shon A, Haimov, Elvira, Kreiser, Topaz, Meli, Massimiliano, Engel, Hamutal, Simhaev, Luba, Karidi-Heller, Shai, Colombo, Giorgio, Gazit, Ehud, Laor Bar-Yosef, Dana

“…The formation of amyloid-like structures by metabolites is associated with several inborn errors of metabolism (IEMs). These structures display most of the…”
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Editorial: Computational Drug Discovery for Targeting of Protein-Protein Interfaces by Meli, Massimiliano, Pandini, Alessandro, Morra, Giulia

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The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study by Meneghini, Carlo, Leboffe, Loris, Bionducci, Monica, Fanali, Gabriella, Meli, Massimiliano, Colombo, Giorgio, Fasano, Mauro, Ascenzi, Paolo, Mobilio, Settimio

“…Human serum albumin (HSA) is involved physiologically in heme scavenging; in turn, heme-albumin (HSA-heme-Fe) displays globin-like properties. Here, the…”
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Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach by Baptista, Salete J, Silva, Maria M C, Moroni, Elisabetta, Meli, Massimiliano, Colombo, Giorgio, Dinis, Teresa C P, Salvador, Jorge A R

“…PARP-1 inhibition has been studied over the last decades for the treatment of various diseases. Despite the fact that several molecules act as PARP-1…”
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Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion by Colombo, Giorgio, Meli, Massimiliano, Morra, Giulia, Gabizon, Ruth, Gasset, María

“…The conversion of the cellular prion protein (PrP(C)) into the infectious form (PrP(Sc)) is the key event in prion induced neurodegenerations. This process is…”
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Are Amyloid Fibrils RNA-Traps? A Molecular Dynamics Perspective by Meli, Massimiliano, Gasset, Maria, Colombo, Giorgio

“…The self-assembly of proteins and peptides into amyloids is a key feature of an increasing number of diseases. Amyloid fibrils display a unique surface…”
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Antileukemic Activity of Shepherdin and Molecular Diversity of Hsp90 Inhibitors by Gyurkocza, Boglarka, Plescia, Janet, Raskett, Christopher M., Garlick, David S., Lowry, Philip A., Carter, Bing Z., Andreeff, Michael, Meli, Massimiliano, Colombo, Giorgio, Altieri, Dario C.

“…Background: Heat shock protein 90 (Hsp90) is a molecular chaperone that is involved in signaling pathways for cell proliferation, survival, and cellular…”
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Molecular dynamics simulations of proteins and peptides: from folding to drug design by Morra, Giulia, Meli, Massimiliano, Colombo, Giorgio

“…Computer simulations of proteins, lipids and nucleic acids at equilibrium have become essentially routine. However, the fact remains that complete sampling of…”
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Simple Model of Protein Energetics To Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins by Meli, Massimiliano, Morra, Giulia, Colombo, Giorgio

“…A fundamental requirement to predict the native conformation, address questions of sequence design and optimization, and gain insights into the folding…”
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How the Ligand-Induced Reorganization of Protein Internal Energies Is Coupled to Conformational Events by Morra, Giulia, Meli, Massimiliano, Colombo, Giorgio

“…Here, we introduce a novel computational method to identify the protein substructures most likely to support the functionally oriented structural deformations…”
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Entropically-Driven Co-assembly of l-Histidine and l-Phenylalanine to Form Supramolecular Materials by Tiwari, Om Shanker, Aizen, Ruth, Meli, Massimiliano, Colombo, Giorgio, Shimon, Linda J W, Tal, Noam, Gazit, Ehud

“…Molecular self- and co-assembly allow the formation of diverse and well-defined supramolecular structures with notable physical properties. Among the…”
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