Marco D'Abramo

Pubblicazioni

Titolo Pubblicato in Anno
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
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

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

© Università degli Studi di Roma "La Sapienza" - Piazzale Aldo Moro 5, 00185 Roma