Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Apoptosis controls cell fate, ensuring tissue homeostasis and promoting disease when dysregulated. The rate-limiting step in apoptosis is mitochondrial poration by the effector B cell lymphoma 2 (BCL-2) family proteins BAK and BAX, which are activated by i ...

The Poisson cluster rainfall generation model has been underutilized in urban hydrological simulations due to challenges in reproducing fine-scale extreme precipitation. This study addresses this issue by comprehensively validating four variants of Poisson ...

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

Increasing environmental concerns drive interest in sustainable solutions across various fields. Vehicle sharing systems such as one-way station-based bike sharing systems (BSSs) offer one such solution in transportation, although they pose operational cha ...

The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses molecular dynamics sim ...

Proteins control nearly every facet of life on a molecular level. Proteins are formed from linear strings of amino acids, which fold into three-dimensional structures that can enact functions. Evolution has created highly efficient proteins in diverse fold ...

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 ...

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

Proteins are foundational biomolecules of life playing a crucial role in a myriad of biological processes. Their function often requires interplay with other biomolecules, including proteins themselves. Protein-protein interactions (PPIs) are essential for ...

De novo protein design enhances our understanding of the principles that govern protein folding and interactions, and has the potential to revolutionize biotechnology through the engineering of novel protein functionalities. Despite recent progress in comp ...

With the capabilities such as single-photon detection, time stamping and high-speed acquisition, time-resolved imaging based on single-photon avalanche diode (SPAD) detectors has found significant applications across diverse domains, including but not limi ...

In the domain of computational structural biology, predicting protein interactions based on molecular structure remains a pivotal challenge. This thesis delves into this challenge through a series of interconnected studies. The first chapter introduces th ...

The difficulty of determining the slope of the famed logarithmic law in the mean velocity profile of wall-bounded turbulent flows, the inverse of the K & aacute;rm & aacute;n "constant" kappa, from direct numerical simulations (DNS) is discussed for channe ...

The present application relates to a computer-implemented systems and methods for protein interaction design using surface fingerprints. The method comprises predicting at least one target interface site with high binding propensity, wherein, optionally, t ...

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 ...

The field of protein design has made remarkable progress over the past decade. Historically, the low reliability of purely structure-based design methods limited their application, but recent strategies that combine structure-based and sequence-based calcu ...

Magnetostriction results from the coupling between magnetic and elastic degrees of freedom. Though it is associated with a relatively small energy, we show that it plays an important role in determining the site of an implanted muon, so that the energetica ...

Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus

Chat with Graph Search

Structural basis of BAK sequestration by MCL-1 in apoptosis

Context-Specific Selection of Poisson cluster rainfall models for accurate urban hydrological simulations

Supramolecular Architectures of Dendritic Polymers Provide Irreversible Inhibitor to Block Viral Infection (Adv. Mater. 3/2025)

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Bike sharing systems: The impact of precise trip demand forecasting on operational efficiency in different city structures

The effect of hydration and dynamics on the mass density of single proteins

De novo designed proteins: a study in engineering novel folds and functions

Structural heterogeneity of the ion and lipid channel TMEM16F

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

Atomic-level structure determination of amorphous molecular solids by NMR

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Engineering novel protein interactions with therapeutic potential using deep learning-guided surface design

De novo protein design by inversion of the AlphaFold structure prediction network

Time-resolved imaging with SPAD detectors

Predicting protein interactions using geometric deep learning on protein surfaces

On the difficulty of determining Kármán "constants" from direct numerical simulations

Systems and methods for de novo design of protein interactions with learned surface fingerprints

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

Opportunities and challenges in design and optimization of protein function

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide