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List of works by Marco D'abramo

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

scientific article published on 04 May 2018

A Stereochemically Driven Supramolecular Polymerization

scientific article published on 23 March 2018

Charge transfer equilibria of aqueous single stranded DNA.

scientific article published on 28 October 2009

Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein

scientific article published on 12 April 2022

Conformational Selection versus Induced Fit in Kinases: The Case of PI3K‐γ ⬇️

scientific article published on January 16, 2012

Conformational behavior of temporin A and temporin L in aqueous solution: a computational/experimental study

scientific article published in February 2006

Density discriminates between thermophilic and mesophilic proteins

scientific article published on 27 September 2017

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

scientific article published on 10 August 2016

Effects of local electric fields on the redox free energy of single stranded DNA

scientific article published on 23 December 2010

Efficient and Accurate Modeling of Conformational Transitions in Proteins: The Case of c-Src Kinase

scientific article published on 17 September 2018

Engineering a Nickase on the Homing Endonuclease I-DmoI Scaffold.

scientific article published on 4 June 2015

Equilibrium between 5- and 6-Fold Coordination in the First Hydration Shell of Cu(II).

scientific article

Evolutionary Modes in Protein Observable Space: The Case of Thioredoxins

scientific article published on 25 May 2019

FlexServ: an integrated tool for the analysis of protein flexibility.

scientific article published on 7 May 2009

Fluorescence and computational studies of thymidine phosphorylase affinity toward lipidated 5-FU derivatives

scientific article published on 16 January 2018

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study

scientific article published on 01 March 2005

In silico characterization of protein partial molecular volumes and hydration shells.

scientific article published on 9 November 2015

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

scientific article published on 30 December 2020

Key Players in I-DmoI Endonuclease Catalysis Revealed from Structure and Dynamics.

scientific article

Kinetics and mechanistic study of competitive inhibition of thymidine phosphorylase by 5-fluoruracil derivatives.

scientific article

Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

scientific article published in December 2009

MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories

scientific article

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

scientific article published on 13 May 2014

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

scientific article published on 10 April 2020

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

scientific article

Molecular dynamics study of naturally existing cavity couplings in proteins

scientific article published on 27 March 2015

Molecular mechanisms of activation in CDK2.

scientific article

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

scientific article

On the Use of low-resolution Data to Improve Structure Prediction of Proteins and Protein Complexes

scientific article published in November 2009

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

scientific article published on 10 May 2019

On the nature of DNA hyperchromic effect

scientific article

On the use of the quasi-Gaussian entropy theory in the study of simulated dilute solutions

scientific article

PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method

scientific article published in 2022

Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors

scientific article published on 25 February 2020

Role of the hydrophilic spacer of glucosylated amphiphiles included in liposome formulations in the recognition of Concanavalin A.

scientific article published on 12 September 2015

Structural characterization of protein-protein complexes by integrating computational docking with small-angle scattering data

scientific article

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

scientific article published on 25 November 2017

The p53 tetramer shows an induced-fit interaction of the C-terminal domain with the DNA-binding domain

scientific article published on 19 October 2015

Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution

scientific article published on 23 February 2021

Theoretical characterisation of the electronic excitation in liquid water

scientific article published on 01 January 2005

Theoretical characterization of alpha-helix and beta-hairpin folding kinetics.

scientific article published in October 2005

Theoretical characterization of electronic states in interacting chemical systems

scientific article published on 01 February 2009

Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.

scientific article

Theoretical characterization of the dynamical behavior and transport properties of alpha,gamma-peptide nanotubes in solution.

scientific article published in November 2009

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

scientific article published in April 2014

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.

scientific article published on 24 February 2006

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

scientific article published on 01 March 2005

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.

scientific article

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a Trp-cage

scientific article published on 01 October 2019

Understanding the indirect DNA read-out specificity of I-CreI Meganuclease

scientific article published in Scientific Reports

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

scientific article published on 11 June 2019

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