Publication
Ion Binding and Internal Hydration in the Multidrug Resistance Secondary Active Transporter NorM Investigated by Molecular Dynamics Simulations
Publications associées (53)
Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
Sara Bonella, Guillaume André Jean Fraux
Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
Amer Inst Physics2017Molecular Structure Inhibiting Synergism in Charged Surfactant Mixtures: An Atomistic Molecular Dynamics Simulation Study
Satoshi Takahama, Mária Lbadaoui-Darvas
Synergistic and nonsynergistic surfactant-water mixtures of sodium dodecyl sulfate (SDS), lauryl betaine (C12B), and cocoamidopropyl betaine (CAPB) systems are studied using molecular simulation to understand the role of interactions among headgroups, tail ...
American Chemical Society2017Studying membrane-protein interplay by modeling realistic conditions
Realistic models of cellular environments have long captured the imagination of biologists and physical scientists. More than 20 years ago, Goodshellâs inspiring rendering of cellular environments provided the foundation for the idea of capturing the ful ...
EPFL2017Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and co-evolutionary sequence analysis
Paolo De Los Rios, Alessandro Barducci, Duccio Malinverni
The interaction between the Heat Shock Proteins 70 and 40 is at the core of the ATPase regulation of the chaperone machinery that maintains protein homeostasis. However, the structural details of the interaction are still elusive and contrasting models hav ...
Elife Sciences Publications Ltd2017CO2 capture in amine solutions: modelling and simulations with non-empirical methods
Wanda Andreoni, Fabio Pietrucci
Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...
Iop Publishing Ltd2016Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes
Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...
EPFL2016Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...
Amer Chemical Soc2016Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)
Wanda Andreoni, Fabio Pietrucci, Changru Ma
We present Car-Parrinello molecular dynamics simulations-combined with metadynamics-of the reactions accompanying the capture of in an aqueous amine solution. The selected amine is 2-amino-2-methyl-1,3-propanediol, which has been investigated experimentall ...
Springer2016En route to multi-model scheme for clinker comminution with chemical grinding aids
Mark Sawley, Emmanuel Gallucci, David Geissbühler
We present a multimodel simulation approach, targeted at understanding the behaviour of comminution and the effect of grinding aids in industrial cement mills. On the atomistic scale, we use molecular dynamics (MD) simulations with validated force field mo ...
Maney Publishing2015Solvent-dependent structure of the I3 - ion derived from photoelectron spectroscopy and Ab initio molecular dynamics simulations
Ab initio molecular dynamics (MD) simulations of the solvation of LiI3 in four different solvents (water, methanol, ethanol, and acetonitrile) are employed to investigate the molecular and electronic structure of the I-3(-) ion in relation to X-ray photoel ...
Wiley-Blackwell2015