Publications de Michele Cascella

FCC Physics Opportunities: Future Circular Collider Conceptual Design Report Volume 1

Manuel Bauer, Luca Rossi, Thomas Rizzo, François Robert, Jean-Michel Sallese, Pierluigi Bruzzone, Benedikt Moser, Mikhail Chapochnikov, Bernhard Auchmann, Jeffrey Alan Hubbell, Nicolas Andreini, Alban Sublet, Anatole von Lilienfeld, Mathias Oleg Knecht, Yu Bai, Jorg Wenninger, Michele Cascella, Marc-Olivier Sauvain, Tatiana Pieloni, Pablo Marcelo Perez Garcia, Rui Ning Wang, Leonid Rivkin, Hua Zhang, Xavier Buffat, Mingkui Wang, Andrea Wulzer, Martin Vogel, Nathalie Sophie Adeline Serra, Sandra Aumon, Alexandra Sarabando de Carvalho, Roberto Franceschini, Karin Irmgard Löw, Lucia Jimenez Rojo, Jie Gao, Giuseppe Montenero, Marco Drewes, Craig Nowell, Peter Michael Vogel, Shourya Dutta Gupta, Jairo Camilo Quijano Perez, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Anthanthrene dye-sensitized solar cells: influence of the number of anchoring groups and substitution motif

Michael Graetzel, Michele Cascella, Chenyi Yi, Martin Peter Bircher

Four new dye molecules comprising an anthanthrene core, thiophene-cyanoacrylic acid electron acceptor and triphenylamine (TPA) electron donor units were prepared. Thereby, the substitution pattern at the anthanthrene core has been varied systematically. Th ...

RSC Publishing2015

Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor

Michele Cascella, Maria Josefina Marcaida Lopez, Christos Lamprakis

We present the crystal structures of the SEC14-like domain of supernatant protein factor (SPF) in complex with squalene and 2,3-oxidosqualene. The structures were resolved at 1.75 angstrom (complex with squalene) and 1.6 angstrom resolution (complex with 2 ...

Elsevier2015

A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells

Michael Graetzel, Michele Cascella, Chenyi Yi, Jiabao Yang, Martin Peter Bircher

A new quinoxaline-fused tetrathiafulvalene-based sensitizer has been prepared and characterized. The resulting power conversion efficiency of 6.47% represents the best performance to date for tetrathiafulvalene-sensitized solar cells. ...

Royal Society of Chemistry2014

Subtle differences in virus composition affect disinfection kinetics and mechanisms

Anne Thérèse Sigstam, Michele Cascella, Tamar Kohn, Brian Pecson, Krista Rule Wigginton

Viral disinfection kinetics have been studied in depth, but the molecular-level inactivation mechanisms are not understood. Consequently, it is difficult to predict the disinfection behavior of non-culturable viruses, even when related, culturable viruses ...

American Society for Microbiology2013

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

Matteo Thomas Degiacomi, Michele Cascella, Matteo Dal Peraro, Enrico Spiga, Davide Alemani

We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...

Amer Chemical Soc2013

UV radiation induces genome-mediated, site-specific cleavage in viral protein

Hisham Ben Hamidane, Anne Thérèse Sigstam, Michele Cascella, Tamar Kohn, Yury Tsybin, Laure Menin, Krista Rule Wigginton

Much research has been dedicated to understanding the molecular basis of UV damage to biomolecules, yet many questions remain regarding the specific pathways involved. Here we describe a genome-mediated mechanism that causes sitespecific virus protein clea ...

2012

Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket

Ursula Röthlisberger, Bruno Claude Daniel Fauvet, Hilal Lashuel, Hajer Ouertatani-Sakouhi, Michele Cascella, Farah El Turk, Marilisa Neri, Florence Pojer, Amer Ashrafi, Min Kyu Cho, Magdalena Zweckstetter

Macrophage Migration Inhibitory Factor (MIF) is a key mediator of inflammatory responses and innate immunity and has been implicated in the pathogenesis of several inflammatory and autoimmune diseases. The oligomerization of MIF, more specifically trimer f ...

Public Library of Science2012

Low inhibiting power of N...CO based peptidomimetic compounds against HIV protease: Insights from a hybrid QM/MM study

Ursula Röthlisberger, Michele Cascella

Recently, Hasserodt et al. proposed new HIV-1 drug candidates based on a weak N center dot center dot center dot CO interaction, designed to be a close transition state analog (Gautier et al. Bioorg. Med. Chem. 2006, 14, 3835-3847; Waibel et al. J. Bioorg. ...

2010

A nonradial coarse-grained potential for proteins produces naturally stable secondary structure elements

Michele Cascella, Matteo Dal Peraro, Francesca Collu, Davide Alemani

We introduce a nonradial potential term for coarse-grained (CG) molecular simulations of proteins. This term mimics the backbone dipole−dipole interactions and accounts for the needed directionality to form stable folded secondary structure elements. We sh ...

2010

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

Michele Cascella, Matteo Dal Peraro

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, Hajer Ouertatani-Sakouhi, Michele Cascella, Farah El Turk, Magdalena Zweckstetter

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

Michele Cascella, Marilisa Neri, Matteo Dal Peraro

2008

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

Michele Cascella, Matteo Dal Peraro, 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

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

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

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

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