Marco D'Abramo


Titolo Pubblicato in Anno
A partial human LCK defect causes a T cell immunodeficiency with intestinal inflammation JOURNAL OF EXPERIMENTAL MEDICINE 2024
Modeling the temperature dependence of the fluorescence properties of Indole in aqueous solution SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2024
Effect of Salts on the Conformational Dynamics of the Cytochrome P450 OleP MOLECULES 2023
Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis MOLECULES 2023
P1 Push-Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye-sensitized Solar Cell Organic Chromophores** CHEMISTRYSELECT 2023
A study of cyanidin/alginate complexation: Influence of pH in assembly and chiral properties CARBOHYDRATE POLYMERS 2023
Unveiling the Excited State Dynamics of Indole in Solution JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2023
ERAP1 and ERAP2 Haplotypes Influence Suboptimal HLA-B*27:05-Restricted Anti-Viral CD8+ T Cell Responses Cross-Reactive to Self-Epitopes INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 2023
Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study THE JOURNAL OF PHYSICAL CHEMISTRY. B 2023
Electric-driven membrane poration. A rationale for water role in the kinetics of pore formation BIOELECTROCHEMISTRY 2022
Point mutations at a key site alter the cytochrome P450 oleP structural dynamics BIOMOLECULES 2022
Theoretical-computational modelling of the L-alanine CD spectrum in water COMPUTATIONAL AND THEORETICAL CHEMISTRY 2022
Theoretical Modeling of Redox Potentials of Biomolecules MOLECULES 2022
Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein ACS OMEGA 2022
Bioderived, chiral and stable 1-dimensional light-responsive nanostructures: Interconversion between tubules and twisted ribbons JOURNAL OF COLLOID AND INTERFACE SCIENCE 2022
Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2022
Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study MOLECULES 2022
Complexation and organization of doxorubicin on polystyrene sulfonate chains: impacts on doxorubicin dimerization and quenching PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2022
Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs JOURNAL OF CHEMICAL INFORMATION AND MODELING 2022
Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL 2022


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


  • 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:


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

Laboratori di ricerca

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