Marco D'Abramo

Pubblicazioni

Titolo Pubblicato in Anno
The full model of the pMHC-TCR-CD3 complex. A structural and dynamical characterization of bound and unbound states CELLS 2022
Bioderived, chiral and stable 1-dimensional light-responsive nanostructures: Interconversion between tubules and twisted ribbons JOURNAL OF COLLOID AND INTERFACE SCIENCE 2022
Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 2022
PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2022
Role of the membrane anchor in the regulation of Lck activity JOURNAL OF BIOLOGICAL CHEMISTRY 2022
Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases MOLECULES 2022
Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study MOLECULES 2022
A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole MOLECULES 2022
Modelling the activation pathways in full-length Src kinase BIOPHYSICA 2021
Quaternary structure transitions of human hemoglobin. An atomic-level view of the functional intermediate states JOURNAL OF CHEMICAL INFORMATION AND MODELING 2021
Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF ANGEWANDTE CHEMIE. INTERNATIONAL EDITION 2021
Theoretical characterization of the reduction potentials of nucleic acids in solution JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2021
C-12 vs C-3 substituted bile salts: an example of the effects of substituent position and orientation on the self-assembly of steroid surfactant isomers COLLOIDS AND SURFACES. B, BIOINTERFACES 2020
Quantitative characterization of binding pockets and binding complementarity by means of Zernike descriptors JOURNAL OF CHEMICAL INFORMATION AND MODELING 2020
Molecular dynamics simulations reveal canonical conformations in different pMHC/TCR interactions CELLS 2020
Insights into the Interaction Mechanism of DTP3 with MKK7 by Using STD-NMR and Computational Approaches BIOMEDICINES 2020
DNA cleavage by endonuclease I-DmoI. A QM/MM study and comparison with experimental data provide indications on the environmental effects THEORETICAL CHEMISTRY ACCOUNTS 2020
Conformational Mobility and Efficiency in Supramolecular Catalysis. A Computational Approach to Evaluate the Performances of Enzyme Mimics EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2020
The self-association equilibria of doxorubicin at high concentration and ionic strength characterized by fluorescence spectroscopy and molecular dynamics simulations COLLOIDS AND SURFACES. A, PHYSICOCHEMICAL AND ENGINEERING ASPECTS 2019
Unusual placement of an EBV Epitope into the groove of the ankylosing spondylitis-associated HLA-B27 allele allows CD8+ T cell activation CELLS 2019

ERC

  • LS1_7
  • PE4_11
  • PE4_12
  • PE4_13
  • PE5_11
  • PE5_12

KET

  • Big data & computing
  • Life-science technologies & biotechnologies
  • Micro/nano electronics & photonics

Interessi di ricerca

Gli interessi principali riguardano la modellizzazione di sistemi complessi di interesse chimico e biologico.

Maggiori dettagli qui:

https://sites.google.com/a/uniroma1.it/marcodabramo-eng/home

Keywords

Molecular Dynamics Simulation
biophysical modelling
computational chemistry
chemical thermodynamics
computational biology
physical and theoretical chemistry

Progetti di Ricerca

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