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Concept

Energy profile (chemistry)

Publications associées (29)

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

Michele Ceriotti, Kevin Rossi

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecul ...

American Institute of Physics2017

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Lothar Helm, Loïck Moriggi, Shima Karimi

The displacement of water molecule(s) from the inner coordination sphere of [Gd(DTTA–Me)(H2O)2]− (DTTA = ethylenetriamine-N,N,N″,N″-tetraacetate) by fluoride has been studied by multinuclear NMR relaxation (1H, 17O, 19F) and DFT calculations. Fluoride anio ...

American Chemical Society2016

Simulation and Theory of Antibody Binding to Crowded Antigen-Covered Surfaces

Paolo De Los Rios, Francesco Piazza, Giuseppe Foffi

In this paper we introduce a fully flexible coarse-grained model of immunoglobulin G (IgG) antibodies parametrized directly on cryo-EM data and simulate the binding dynamics of many IgGs to antigens adsorbed on a surface at increasing densities. Moreover, ...

Public Library Science2016

On the role of water density fluctuations in the inhibition of a proton channel

Lucie Monique Françoise Delemotte

Hv1 is a transmembrane four-helix bundle that transports protons in a voltage-controlled manner. Its crucial role in many pathological conditions, including cancer and ischemic brain damage, makes Hv1 a promising drug target. Starting from the recently sol ...

National Academy of Sciences2016

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Peng Gao, Wolfgang Richard Tress, Thomas Moehl, Michael Saliba, Peng Gao, Yonghui Lee, Simone Meloni, Marius Franckevicius

CH3NH3PbX3 (MAPbX(3)) perovskites have attracted considerable attention as absorber materials for solar light harvesting, reaching solar to power conversion efficiencies above 20%. In spite of the rapid evolution of the efficiencies, the understanding of b ...

Nature Research2016

Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires

Michele Ceriotti, Mariana Rossi Carvalho

The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...

Amer Chemical Soc2016

Unraveling the Salvinia Paradox: Design Principles for Submerged Superhydrophobicity

Simone Meloni

The complex structure of the Salvinia molesta is investigated via rare event molecular dynamics simulations. Results show that a hydrophilic/hydrophobic patterning together with a re-entrant geometry control the free energy barriers for bubble nucleation a ...

Wiley-Blackwell2015

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...

Amer Chemical Soc2015

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Wanda Andreoni, Fabio Pietrucci

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015