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Related publications (15)

The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface

Sylvie Roke, Halil Ibrahim Okur, Evangelia Zdrali

Many biological systems are composed of nanoscale structures having hydrophobic and hydrophilic groups adjacent to one another and in contact with aqueous electrolyte solution. The interaction of ions with such structures is of fundamental importance. Alth ...

AMER CHEMICAL SOC2019

DNA-segment-capture model for loop extrusion by structural maintenance of chromosome (SMC) protein complexes

Paolo De Los Rios, Alessandro Barducci

Cells possess remarkable control of the folding and entanglement topology of long and flexible chromosomal DNA molecules. It is thought that structural maintenance of chromosome (SMC) protein complexes play a crucial role in this, by organizing long DNAs i ...

2019

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

A multiscale study of the role of dynamin in the regulation of glucose uptake

Johan Auwerx, Martinus Gijs, Kristina Schoonjans, Laurent Mouchiroud, Raphaël Etienne Jean Trouillon, Keir Joe Menzies, Maria Cristina Letizia

Glucose uptake in muscle cells in response to insulin is a fundamental mechanism for metabolism. The inability of cells to mobilize the specific glucose transporter GLUT4 is believed to be at least partially accountable for diseases, like diabetes, where c ...

Royal Soc Chemistry2017

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

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