List of works - Massimiliano Meli

A Hamiltonian replica exchange molecular dynamics (MD) method for the study of folding, based on the analysis of the stabilization determinants of proteins.

scientific article published on 6 June 2013

A dynamic perspective on the molecular recognition of chitooligosaccharide ligands by hevein domains.

scientific article

A multiscale approach to characterize the early aggregation steps of the amyloid-forming peptide GNNQQNY from the yeast prion sup-35

scientific article

A protease-resistant Escherichia coli asparaginase with outstanding stability and enhanced anti-leukaemic activity in vitro.

scientific article published on 3 November 2017

Antileukemic activity of shepherdin and molecular diversity of hsp90 inhibitors.

scientific article published on August 2006

Combinatorial drug design targeting multiple cancer signaling networks controlled by mitochondrial Hsp90

scientific article

Combined in silico and experimental approach for drug design: the binding mode of peptidic and non-peptidic inhibitors to hsp90 N-terminal domain.

scientific article

Computational studies of the structure, dynamics and native content of amyloid-like fibrils of ribonuclease A

article

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

scientific article published on 2 November 2016

DNA Polymerase Conformational Dynamics and the Role of Fidelity-Conferring Residues: Insights from Computational Simulations

scientific article (publication date: 2016)

Dynamic Diagnosis of Familial Prion Diseases Supports the β2-α2 Loop as a Universal Interference Target ⬇️

scientific article published on April 28, 2011

Effects of water miscible organic solvents on the activity and conformation of the Baeyer-Villiger monooxygenases from Thermobifida fusca and Acinetobacter calcoaceticus: a comparative study

scientific article published on 22 December 2010

Folding and mis-folding of peptides and proteins: insights from molecular simulations.

scientific article

How the ligand-induced reorganization of protein internal energies is coupled to conformational events

Investigating the dynamic aspects of drug-protein recognition through a combination of MD and NMR analyses: implications for the development of protein-protein interaction inhibitors

scientific article (publication date: 2014)

Investigating the mechanism of peptide aggregation: insights from mixed monte carlo-molecular dynamics simulations.

scientific article

Mechanisms of Metabolite Amyloid Formation: Computational Studies for Drug Design against Metabolic Disorders

scientific article published on 15 February 2019

Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion.

scientific article

Molecular dynamics simulations of proteins and peptides: from folding to drug design.

scientific article published on April 2008

Molecular simulations of peptides: a useful tool for the development of new drugs and for the study of molecular recognition.

scientific article published on January 2009

Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach.

scientific article

Pharmacological enhancement of α-glucosidase by the allosteric chaperone N-acetylcysteine

scientific article published on 18 September 2012

Rational design of shepherdin, a novel anticancer agent.

scientific article

Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation

scientific article published on 23 September 2021

Small-Molecule Targeting of Heat Shock Protein 90 Chaperone Function: Rational Identification of a New Anticancer Lead

scientific article published on 01 December 2006

Synthesis, structure and conformation of partially-modified retro- and retro-inverso psi[NHCH(CF3)]Gly peptides.

scientific article published in September 2003

The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study

scientific article

The structural intolerance of the PrP alpha-fold for polar substitution of the helix-3 methionines

scientific article published on 9 May 2010

List of works by Massimiliano Meli

A Hamiltonian replica exchange molecular dynamics (MD) method for the study of folding, based on the analysis of the stabilization determinants of proteins.

A dynamic perspective on the molecular recognition of chitooligosaccharide ligands by hevein domains.

A multiscale approach to characterize the early aggregation steps of the amyloid-forming peptide GNNQQNY from the yeast prion sup-35

A protease-resistant Escherichia coli asparaginase with outstanding stability and enhanced anti-leukaemic activity in vitro.

Antileukemic activity of shepherdin and molecular diversity of hsp90 inhibitors.

Combinatorial drug design targeting multiple cancer signaling networks controlled by mitochondrial Hsp90

Combined in silico and experimental approach for drug design: the binding mode of peptidic and non-peptidic inhibitors to hsp90 N-terminal domain.

Computational studies of the structure, dynamics and native content of amyloid-like fibrils of ribonuclease A

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

DNA Polymerase Conformational Dynamics and the Role of Fidelity-Conferring Residues: Insights from Computational Simulations

Dynamic Diagnosis of Familial Prion Diseases Supports the β2-α2 Loop as a Universal Interference Target ⬇️

Effects of water miscible organic solvents on the activity and conformation of the Baeyer-Villiger monooxygenases from Thermobifida fusca and Acinetobacter calcoaceticus: a comparative study

Folding and mis-folding of peptides and proteins: insights from molecular simulations.

How the ligand-induced reorganization of protein internal energies is coupled to conformational events

Investigating the dynamic aspects of drug-protein recognition through a combination of MD and NMR analyses: implications for the development of protein-protein interaction inhibitors

Investigating the mechanism of peptide aggregation: insights from mixed monte carlo-molecular dynamics simulations.

Mechanisms of Metabolite Amyloid Formation: Computational Studies for Drug Design against Metabolic Disorders

Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion.

Molecular dynamics simulations of proteins and peptides: from folding to drug design.

Molecular simulations of peptides: a useful tool for the development of new drugs and for the study of molecular recognition.

Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach.

Pharmacological enhancement of α-glucosidase by the allosteric chaperone N-acetylcysteine

Rational design of shepherdin, a novel anticancer agent.

Revealing Escherichia coli type II L-asparaginase active site flexible loop in its open, ligand-free conformation

Small-Molecule Targeting of Heat Shock Protein 90 Chaperone Function: Rational Identification of a New Anticancer Lead

Synthesis, structure and conformation of partially-modified retro- and retro-inverso psi[NHCH(CF3)]Gly peptides.

The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study

The structural intolerance of the PrP alpha-fold for polar substitution of the helix-3 methionines