Marco D'Abramo

Pubblicazioni

Titolo Pubblicato in Anno
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
Evolutionary modes in protein observable space: the case of Thioredoxins JOURNAL OF MOLECULAR EVOLUTION 2019
Investigating the oxidative refolding mechanism of Cripto-1 CFC domain INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 2019
On the activation and deactivation pathways of the Lck kinase domain: a computational study JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 2019
Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2019
Density discriminates between thermophilic and mesophilic proteins JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 2018
Fluorescence and computational studies of thymidine phosphorylase affinity toward lipidated 5-FU derivatives SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2018
2‐(Hydroxyimino)aldehydes: photochemical and physico‐chemical properties of a versatile functional group for monomer design CHEMISTRY 2018
A stereochemically driven supramolecular polymerization CHEMISTRY-A EUROPEAN JOURNAL 2018
Understanding the indirect DNA read-out specificity of I-CreI Meganuclease SCIENTIFIC REPORTS 2018
Efficient and Accurate Modeling of Conformational Transitions in Proteins: The Case of c-Src Kinase JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL 2018
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2018
Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD THE JOURNAL OF BIOLOGICAL CHEMISTRY 2018

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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