Michele Cascella

Cette personne n’est plus à l’EPFL

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (20)

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella, I-Chun Lin

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...

2009

Challenges and perspectives in biomolecular simulations: from atomistic picture to multiscale modeling

Matteo Dal Peraro, Michele Cascella

We review the state-of-the-art in computational molecular simulations for biological systems. We limit our discussion to three fields: all-atom simulations, coarse-grained models, and novel multiscale approaches. While molecular dynamics simulations are br ...

2009

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Michele Cascella, Magdalena Zweckstetter, Hajer Ouertatani-Sakouhi, Farah El Turk

Macrophage migration inhibitory factor (MIF) is a multifunctional protein and a major mediator of innate immunity. Although X-ray crystallography revealed that MIF exists as a homotrimer, its oligomerization state in vivo and the factors governing its olig ...

American Chemical Society2008

Topologically-based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins

Matteo Dal Peraro, Michele Cascella, Marilisa Neri

2008

Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins

Matteo Dal Peraro, Michele Cascella, Paolo Carloni

We present a new method to incorporate electrostatic interactions in coarse-grained representations of proteins. The model is based on a topologically reconstructed multipolar expansion of the all-atom centers of charge, specifically of the backbone dipole ...

2008

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge Transfer Transitions by Three-Component Reactions

Rosario Scopelliti, Ursula Röthlisberger, Kay Severin, Michele Cascella, Nicolas Christinat, Emmanuel Croisier

The three-component reaction of aryl boronic acids with 1,2,4,5-tetrahydroxybenzene and 1,2-bis(4-pyridyl)ethylene or 4,4-bipyridine leads to the formation of dark-purple boronate ester polymers. Crystallographic analyses show that the polymer strands have ...

2007

Optical Spectra of Cu(II)-Azurin by Hybrid TDDFT-Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella

2007

Microsolvation effects on the excited state dynamics of protonated tryptophan

Ursula Röthlisberger, Thomas Rizzo, Ivano Tavernelli, Oleg Boyarkine, Sébastien Mercier, Michele Cascella, Matteo Guglielmi, Anthi Kamariotou

To better understand the complex photophysics of the amino acid tryptophan, which is widely used as a probe of protein structure and dynamics, we have measured electronic spectra of protonated, gas-phase tryptophan solvated with a controlled number of wate ...

2006

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas Aeruginosa

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella, Paolo Carloni

National Academy of Sciences2006

Evolutionarily Conserved Functional Mechanics across Pepsin-like and Retroviral Aspartic Proteases

Ursula Röthlisberger, Michele Cascella, Paolo Carloni

The biol. function of the aspartic protease from HIV-1 has recently been related to the conformational flexibility of its structural scaffold. Here, we use a multistep strategy to investigate whether the same mechanism affects the functionality in the peps ...

2005

Page 2 sur 2

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Michele Cascella, Magdalena Zweckstetter, Hajer Ouertatani-Sakouhi, Farah El Turk

American Chemical Society2008