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New Strategies for Integrative Dynamic Modeling of Macromolecular Assembly

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The utility of molecular actuators in nanoelectronics requires activation of mechanical motion by electric charge at the interface with conductive surfaces. We functionalized redox-active resorcin[4]arene-quinone cavitands with thioethers as surface-anchor ...

2019

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Jiri Vanicek, Konstantin Karandashev

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an interpolation pr ...

2019

Studying membrane-protein interplay by modeling realistic conditions

Martina Audagnotto

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 ...

EPFL2017

Molecular dynamics simulations of the intrinsically disordered protein amelogenin

John Christopher Plummer, Matteo Gregorio Modesto Marascio, Alessandra Apicella, Vincenzo Colangelo

Amelogenin refers to a class of intrinsically disordered proteins that are the major constituents of enamel matrix derivative (EMD), an extract of porcine fetal teeth used in regenerative periodontal therapy. Modifications in molecular conformation induced ...

Taylor & Francis Inc2017

Charge migration and charge transfer in molecular systems

Majed Chergui, Ursula Röthlisberger, Jacques-Edouard Moser, Andrea Cannizzo, Natalie Renuka Banerji, Joël Teuscher, Christopher Alexander Arrell, Pablo Lopez Tarifa, Elisa Liberatore

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

2017

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Most studies of protein structure and function are performed in dilute conditions, but proteins typically experience high solute concentrations in their physiological scenarios and biotechnological applications. High solute concentrations have well-known e ...

Cell Press2016

The prediction of protein-protein interactions and their structural configuration remains a largely unsolved problem. Most of the algorithms aimed at finding the native conformation of a protein complex starting from the structure of its monomers are based ...

Wiley-Blackwell2016

The design of multitarget-directed ligands is a promising strategy for discovering innovative drugs. Here, we report a mechanistic study that clarifies key aspects of the dual inhibition of the fatty acid amide hydrolase (FAAH) and the cyclooxygenase (COX) ...

Wiley-V C H Verlag Gmbh2016

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Single-molecule magnets represent the smallest stable magnetic entities available to technology, with promising applications in data storage and quantum computation in sight. Therefore, an interface between devices and single-molecule magnets must be devel ...

Iop Publishing Ltd2015