Publications associées à Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

Publications associées (33)

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Structural heterogeneity of the ion and lipid channel TMEM16F

Horst Arthur Vogel

Transmembrane protein 16 F (TMEM16F) is a Ca2+-activated homodimer which functions as an ion channel and a phospholipid scramblase. Despite the availability of several TMEM16F cryogenic electron microscopy (cryo-EM) structures, the mechanism of activation ...

Nature Portfolio2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

Mechanism of Solid-State 1H Photochemically Induced Dynamic Nuclear Polarization in a Synthetic Donor-Chromophore-Acceptor at 0.3 T

David Lyndon Emsley, Federico De Biasi, Máté Visegrádi, Marcel Levien

1H photochemically induced dynamic nuclear polarization (photo-CIDNP) has recently emerged as a tool to enhance bulk 1H nuclear magnetic resonance (NMR) signals in solids at magnetic fields ranging from 0.3 to 21.1 T, using synthetic donor-chromophore-acce ...

2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Ozonation of lake water and wastewater: Identification of carbonous and nitrogenous carbonyl-containing oxidation byproducts by non-target screening

Urs von Gunten, Joanna Maria Houska

Ozonation of drinking water and wastewater is accompanied by the formation of disinfection byproducts (DBPs) such as low molecular weight aldehydes and ketones from the reactions of ozone with dissolved organic matter (DOM). By applying a recently develope ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Charge-Selectively Permeable Self-Healing Microcapsules

Esther Amstad, Chuen-Ru Li

Microcapsules possessing a selective permeability are well-suited vessels for conducting cell studies or chemical reactions that require selective exchanges of reagents over a prolonged time. Most currently reported microcapsules are single-use delivery ca ...

WILEY2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Deriving Major Ion Concentrations at High Resolution from Continuous Electrical Conductivity Measurements in Karst Systems

Paolo Benettin

Time series of hydrochemical parameters support the investigation of dominant karst hydrological processes and conceptual model structures. Nevertheless, high costs for sample collection and analyses cause hydrochemical data to be rarely available at a suf ...

SPRINGER INTERNATIONAL PUBLISHING AG2023

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

The role of plasma-atom and molecule interactions on power & particle balance during detachment on the MAST Upgrade Super-X divertor

Christian Gabriel Theiler, Kevin Henricus Annemarie Verhaegh

This paper shows first quantitative analysis of the detachment processes in the MAST Upgrade Super-X divertor (SXD). We identify an unprecedented impact of plasma-molecular interactions involving molecular ions (likely D2+ ), resulting in strong ion sinks ...

IOP Publishing Ltd2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Spectroscopic characterisation of TCV divertor towards a detached regime

Lorenzo Martinelli

The challenge of power exhaust of the high heat and particle fluxes foreseen for ITER and the forthcoming nuclear fusion reactors can be mitigated by operating in a detached divertor regime. This regime has been the object of three decades of studies, as i ...

EPFL2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Coupled Rotary and Oscillatory Motion in a Second-Generation Molecular Motor Pd Complex

Lukas Pfeifer

Molecular machines offer many opportunities for the development of responsive materials and introduce autono-mous motion in molecular systems. While basic molecular switches and motors carry out one type of motion upon being exposed to an external stimulus ...

AMER CHEMICAL SOC2023

Engineering Innate and Adaptive Immunity for Enhanced Cancer Immunotherapy

Min Gao

Cancer immunotherapy has become an attractive strategy among different therapeutic modalities over the past few years and has showed great success in the clinic. However, there are many outstanding challenges hindering the current immunotherapies. In my Ph ...

EPFL2023