Works matching AU D'Abramo, Marco

Results: 43

Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ.

Published in:

Angewandte Chemie, 2012, v. 124, n. 3, p. 666, doi. 10.1002/ange.201103264

By:

D'Abramo, Marco;
Rabal, Obdulia;
Oyarzabal, Julen;
Gervasio, Francesco Luigi

Publication type:

Article

Molecular dynamics of the full-length p53 monomer.

Published in:

Cell Cycle, 2013, v. 12, n. 18, p. 3098, doi. 10.4161/cc.26162

By:

Chillemi, Giovanni;
Davidovich, Pavel;
D'Abramo, Marco;
Mametnabiev, Tazhir;
Garabadzhiu, Alexander Vasilievich;
Desideri, Alessandro;
Melino, Gerry

Publication type:

Article

Innentitelbild: Exploiting Reaction‐Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF (Angew. Chem. 29/2021).

Published in:

Angewandte Chemie, 2021, v. 133, n. 29, p. 15794, doi. 10.1002/ange.202105390

By:

Calvo Galve, Néstor;
Abrishamkar, Afshin;
Sorrenti, Alessandro;
Di Rienzo, Lorenzo;
Satta, Mauro;
D'Abramo, Marco;
Coronado, Eugenio;
Mello, Andrew J.;
Mínguez Espallargas, Guillermo;
Puigmartí‐Luis, Josep

Publication type:

Article

Exploiting Reaction‐Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF.

Published in:

Angewandte Chemie, 2021, v. 133, n. 29, p. 16056, doi. 10.1002/ange.202101611

By:

Calvo Galve, Néstor;
Abrishamkar, Afshin;
Sorrenti, Alessandro;
Di Rienzo, Lorenzo;
Satta, Mauro;
D'Abramo, Marco;
Coronado, Eugenio;
Mello, Andrew J.;
Mínguez Espallargas, Guillermo;
Puigmartí‐Luis, Josep

Publication type:

Article

Insights into the Interaction Mechanism of DTP3 with MKK7 by Using STD-NMR and Computational Approaches.

Published in:

Biomedicines, 2021, v. 9, n. 1, p. 20, doi. 10.3390/biomedicines9010020

By:

Sandomenico, Annamaria;
Di Rienzo, Lorenzo;
Calvanese, Luisa;
Iaccarino, Emanuela;
D'Auria, Gabriella;
Falcigno, Lucia;
Chambery, Angela;
Russo, Rosita;
Franzoso, Guido;
Tornatore, Laura;
D'Abramo, Marco;
Ruvo, Menotti;
Milanetti, Edoardo;
Raimondo, Domenico

Publication type:

Article

The Full Model of the pMHC-TCR-CD3 Complex: A Structural and Dynamical Characterization of Bound and Unbound States.

Published in:

Cells (2073-4409), 2022, v. 11, n. 4, p. 668, doi. 10.3390/cells11040668

By:

Alba, Josephine;
D'Abramo, Marco

Publication type:

Article

Molecular Dynamics Simulations Reveal Canonical Conformations in Different pMHC/TCR Interactions.

Published in:

Cells (2073-4409), 2020, v. 9, n. 4, p. 942, doi. 10.3390/cells9040942

By:

Alba, Josephine;
Di Rienzo, Lorenzo;
Milanetti, Edoardo;
Acuto, Oreste;
D'Abramo, Marco

Publication type:

Article

Unusual Placement of an EBV Epitope into the Groove of the Ankylosing Spondylitis-Associated HLA-B27 Allele Allows CD8+ T Cell Activation.

Published in:

Cells (2073-4409), 2019, v. 8, n. 6, p. 572, doi. 10.3390/cells8060572

By:

Tedeschi, Valentina;
Alba, Josephine;
Paladini, Fabiana;
Paroli, Marino;
Cauli, Alberto;
Mathieu, Alessandro;
Sorrentino, Rosa;
D'Abramo, Marco;
Fiorillo, Maria Teresa

Publication type:

Article

Non-specific protein–DNA interactions control I-CreI target binding and cleavage.

Published in:

Nucleic Acids Research, 2012, v. 40, n. 14, p. 6936, doi. 10.1093/nar/gks320

By:

Molina, Rafael;
Redondo, Pilar;
Stella, Stefano;
Marenchino, Marco;
D’Abramo, Marco;
Gervasio, Francesco Luigi;
Charles Epinat, Jean;
Valton, Julien;
Grizot, Silvestre;
Duchateau, Phillipe;
Prieto, Jesús;
Montoya, Guillermo

Publication type:

Article

Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus.

Published in:

Nucleic Acids Research, 2011, v. 39, n. 2, p. 729

By:

Muñoz, Inés G.;
Prieto, Jesús;
Subramanian, Sunita;
Coloma, Javier;
Redondo, Pilar;
Villate, Maider;
Merino, Nekane;
Marenchino, Marco;
D'Abramo, Marco;
Gervasio, Francesco L.;
Grizot, Sylvestre;
Daboussi, Fayza;
Smith, Julianne;
Chion-Sotinel, Isabelle;
Pâques, Frédéric;
Duchateau, Philippe;
Alibés, Andreu;
Stricher, François;
Serrano, Luis;
Blanco, Francisco J.

Publication type:

Article

Theoretical Characterisation of the Electronic Excitation in Liquid Water.

Published in:

ChemPhysChem, 2005, v. 6, n. 1, p. 53, doi. 10.1002/cphc.200400265

By:

Aschi, Massimiliano;
D′Abramo, Marco;
Di Teodoro, Carla;
Di Nola, Alfredo;
Amadei, Andrea

Publication type:

Article

P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**.

Published in:

ChemistrySelect, 2023, v. 8, n. 13, p. 1, doi. 10.1002/slct.202204904

By:

D'Annibale, Valeria;
Chen, Cheng Giuseppe;
Bonomo, Matteo;
Dini, Danilo;
D'Abramo, Marco

Publication type:

Article

Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 3, p. 642, doi. 10.1002/anie.201103264

By:

D'Abramo, Marco;
Rabal, Obdulia;
Oyarzabal, Julen;
Gervasio, Francesco Luigi

Publication type:

Article

ERAP1 and ERAP2 Haplotypes Influence Suboptimal HLA-B*27:05-Restricted Anti-Viral CD8+ T Cell Responses Cross-Reactive to Self-Epitopes.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 17, p. 13335, doi. 10.3390/ijms241713335

By:

Tedeschi, Valentina;
Paldino, Giorgia;
Alba, Josephine;
Molteni, Emanuele;
Paladini, Fabiana;
Scrivo, Rossana;
Congia, Mattia;
Cauli, Alberto;
Caccavale, Rosalba;
Paroli, Marino;
Di Franco, Manuela;
Tuosto, Loretta;
Sorrentino, Rosa;
D'Abramo, Marco;
Fiorillo, Maria Teresa

Publication type:

Article

Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 23, p. 14515, doi. 10.3390/ijms232314515

By:

De Sciscio, Maria Laura;
D'Annibale, Valeria;
D'Abramo, Marco

Publication type:

Article

On the activation and deactivation pathways of the Lck kinase domain: a computational study.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 6, p. 597, doi. 10.1007/s10822-019-00204-0

By:

Alba, Josephine;
Milanetti, Edoardo;
D'Abramo, Marco

Publication type:

Article

Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 12, p. 1063, doi. 10.1007/s10822-017-0087-5

By:

Alba, Josephine;
Marcaida, Maria;
Prieto, Jesus;
Montoya, Guillermo;
Molina, Rafael;
D'Abramo, Marco

Publication type:

Article

Inside Cover: Exploiting Reaction‐Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF (Angew. Chem. Int. Ed. 29/2021).

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 29, p. 15662, doi. 10.1002/anie.202105390

By:

Calvo Galve, Néstor;
Abrishamkar, Afshin;
Sorrenti, Alessandro;
Di Rienzo, Lorenzo;
Satta, Mauro;
D'Abramo, Marco;
Coronado, Eugenio;
Mello, Andrew J.;
Mínguez Espallargas, Guillermo;
Puigmartí‐Luis, Josep

Publication type:

Article

Exploiting Reaction‐Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 29, p. 15920, doi. 10.1002/anie.202101611

By:

Calvo Galve, Néstor;
Abrishamkar, Afshin;
Sorrenti, Alessandro;
Di Rienzo, Lorenzo;
Satta, Mauro;
D'Abramo, Marco;
Coronado, Eugenio;
Mello, Andrew J.;
Mínguez Espallargas, Guillermo;
Puigmartí‐Luis, Josep

Publication type:

Article

Unveiling the Cleavage Mechanism of an RNA Model Compound on the whole pH Scale: Computations Meet Experiments in the Determination of Reaction Rates.

Published in:

ChemPhysChem, 2024, v. 25, n. 12, p. 1, doi. 10.1002/cphc.202300873

By:

Nardi, Alessandro Nicola;
Olivieri, Alessio;
D'Abramo, Marco;
Salvio, Riccardo

Publication type:

Article

A Theoretical‐Computational Study of Phosphodiester Bond Cleavage Kinetics as a Function of the Temperature.

Published in:

ChemPhysChem, 2024, v. 25, n. 9, p. 1, doi. 10.1002/cphc.202300952

By:

Nardi, Alessandro Nicola;
Olivieri, Alessio;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Experimental Application of Semi-Quantitative Methods for the Assessment of Occupational Exposure to Hazardous Chemicals in Research Laboratories.

Published in:

Risk Management & Healthcare Policy, 2020, v. 13, p. 1929, doi. 10.2147/RMHP.S248469

By:

Mastrantonio, Riccardo;
Scatigna, Maria;
D'Abramo, Marco;
Martinez, Viviana;
Paoletti, Antonio;
Fabiani, Leila

Publication type:

Article

A Stereochemically Driven Supramolecular Polymerisation.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 32, p. 8195, doi. 10.1002/chem.201800644

By:

Tasca, Elisamaria;
D'abramo, Marco;
Galantini, Luciano;
Giuliani, Anna Maria;
Pavel, Nicolae Viorel;
Palazzo, Gerardo;
Giustini, Mauro

Publication type:

Article

2‐(Hydroxyimino)aldehydes: Photo‐ and Physicochemical Properties of a Versatile Functional Group for Monomer Design.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 30, p. 7683, doi. 10.1002/chem.201800059

By:

Gentili, Patrizia;
Nardi, Martina;
Antignano, Irene;
Cambise, Paolo;
D'Abramo, Marco;
D'Acunzo, Francesca;
Pinna, Alessandro;
Ussia, Emanuele

Publication type:

Article

Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics.

Published in:

Biomolecules (2218-273X), 2022, v. 12, n. 1, p. 55, doi. 10.3390/biom12010055

By:

Montemiglio, Linda Celeste;
Gugole, Elena;
Freda, Ida;
Exertier, Cécile;
D'Auria, Lucia;
Chen, Cheng Giuseppe;
Nardi, Alessandro Nicola;
Cerutti, Gabriele;
Parisi, Giacomo;
D'Abramo, Marco;
Savino, Carmelinda;
Vallone, Beatrice

Publication type:

Article

Conformational Mobility and Efficiency in Supramolecular Catalysis. A Computational Approach to Evaluate the Performances of Enzyme Mimics.

Published in:

European Journal of Organic Chemistry, 2020, v. 2020, n. 37, p. 6004, doi. 10.1002/ejoc.202001022

By:

Salvio, Riccardo;
D'Abramo, Marco

Publication type:

Article

Effect of DNA on the conformational dynamics of the endonucleases I-DmoI as provided by molecular dynamics simulations.

Published in:

Biopolymers, 2016, v. 105, n. 12, p. 898, doi. 10.1002/bip.22933

By:

Grottesi, Alessandro;
Cecconi, Simone;
Molina, Rafael;
D'abramo, Marco

Publication type:

Article

Modeling conformational transitions in kinases by molecular dynamics simulations: achievements, difficulties, and open challenges.

Published in:

Frontiers in Genetics, 2014, v. 5, p. 1, doi. 10.3389/fgene.2014.00128

By:

D'Abramo, Marco;
Besker, Neva;
Chillemi, Giovanni;
Grottesi, Alessandro

Publication type:

Article

New methods for researching accessory proteins.

Published in:

Journal of Molecular Neuroscience, 2005, v. 26, n. 2/3, p. 265, doi. 10.1385/JMN:26:2-3:265

By:

Foord, Steven;
Topp, Simon;
Abramo, Marco;
Holbrook, Joanna

Publication type:

Article

Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins.

Published in:

PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0119978

By:

Barbany, Montserrat;
Meyer, Tim;
Hospital, Adam;
Faustino, Ignacio;
D'Abramo, Marco;
Morata, Jordi;
Orozco, Modesto;
de la Cruz, Xavier

Publication type:

Article

Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins.

Published in:

Journal of Molecular Evolution, 2019, v. 87, n. 4-6, p. 175, doi. 10.1007/s00239-019-09894-4

By:

Del Galdo, Sara;
Alba, Josephine;
Amadei, Andrea;
D'Abramo, Marco

Publication type:

Article

Density discriminates between thermophilic and mesophilic proteins.

Published in:

Journal of Biomolecular Structure & Dynamics, 2018, v. 36, n. 12, p. 3265, doi. 10.1080/07391102.2017.1385537

By:

Amadei, Andrea;
Del Galdo, Sara;
D'Abramo, Marco

Publication type:

Article

DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2585-0

By:

Segreto, Giuseppe E.;
Alba, Josephine;
Salvio, Riccardo;
D'Abramo, Marco

Publication type:

Article

Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1881-1

By:

Aschi, Massimiliano;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 469, doi. 10.1007/s00214-007-0407-2

By:

Aschi, Massimiliano;
D'Alessandro, Maira;
Pellegrino, Monica;
Di Nola, Alfredo;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 637, doi. 10.1007/s00214-006-0197-y

By:

Amadei, Andrea;
D'Abramo, Marco;
Daidone, Isabella;
D'Alessandro, Maira;
Nola, Alfredo;
Aschi, Massimiliano

Publication type:

Article

Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis.

Published in:

Molecules, 2023, v. 28, n. 5, p. 2152, doi. 10.3390/molecules28052152

By:

Nardi, Alessandro Nicola;
Olivieri, Alessio;
Amadei, Andrea;
Salvio, Riccardo;
D'Abramo, Marco

Publication type:

Article

Effect of Salts on the Conformational Dynamics of the Cytochrome P450 OleP.

Published in:

Molecules, 2023, v. 28, n. 2, p. 832, doi. 10.3390/molecules28020832

By:

De Sciscio, Maria Laura;
Nardi, Alessandro Nicola;
Parisi, Giacomo;
Bulfaro, Giovanni;
Costanzo, Antonella;
Gugole, Elena;
Exertier, Cécile;
Freda, Ida;
Savino, Carmelinda;
Vallone, Beatrice;
Montemiglio, Linda Celeste;
D'Abramo, Marco

Publication type:

Article

A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole.

Published in:

Molecules, 2022, v. 27, n. 23, p. 8135, doi. 10.3390/molecules27238135

By:

Chen, Cheng Giuseppe;
Aschi, Massimiliano;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases.

Published in:

Molecules, 2022, v. 27, n. 21, p. 7408, doi. 10.3390/molecules27217408

By:

Nardi, Alessandro Nicola;
D'Abramo, Marco;
Amadei, Andrea

Publication type:

Article

Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study.

Published in:

Molecules, 2022, v. 27, n. 19, p. 6454, doi. 10.3390/molecules27196454

By:

D'Annibale, Valeria;
Fracassi, Donatella;
Marracino, Paolo;
D'Inzeo, Guglielmo;
D'Abramo, Marco

Publication type:

Article

Theoretical Modeling of Redox Potentials of Biomolecules.

Published in:

Molecules, 2022, v. 27, n. 3, p. 1077, doi. 10.3390/molecules27031077

By:

Chen, Cheng Giuseppe;
Nardi, Alessandro Nicola;
Amadei, Andrea;
D'Abramo, Marco

Publication type:

Article

Theoretical modeling of chemical reactions in complex environments: the intramolecular proton transfer in aqueous malonaldehyde.

Published in:

Journal of Physical Organic Chemistry, 2006, v. 19, n. 8/9, p. 518, doi. 10.1002/poc.1051

By:

Aschi, Massimiliano;
D'Abramo, Marco;
Ramondo, Fabio;
Daidone, Isabella;
D'Alessandro, Maira;
Di Nola, Alfredo;
Amadei, Andrea

Publication type:

Article