Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism

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The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

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 ...

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

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 ...

Microcomputed tomography (mu CT) is a nondestructive X-ray imaging method used in plant physiology to visualize in situ plant tissues that enables assessments of embolized xylem vessels. Whereas evidence for X-ray-induced cellular damage has been reported, ...

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

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 ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Redox reactions underlie several biogeochemical processes and are typically spatiotemporally heterogeneous in soils and sediments. However, redox heterogeneity has yet to be incorporated into mainstream conceptualizations and modeling of soil biogeochemist ...

Permanent CO storage in basalts through mineralisation offers a promising solution for reducing carbon emissions and mitigating climate change. This study focuses on the impact of potential mineralisation on the flow properties of the basaltic material. Fl ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

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 ...

Recently, single-particle cryo-electron microscopy emerged as a technique capable of determining protein structures at near-atomic resolution and resolving protein dynamics with a temporal resolution ranging from second to milliseconds. This thesis describ ...

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 ...

Observing proteins as they perform their tasks has largely remained elusive, which has left our understanding of protein function fundamentally incom- plete. To enable such observations, we have recently proposed a technique that improves the time resoluti ...

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 ...

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

IntroductionPatients undergoing cancer treatment by radiation therapy commonly develop Candida albicans infections (candidiasis). Such infections are generally treated by antifungals that unfortunately also induce numerous secondary effects in the patient. ...

Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism

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Computational drug development for membrane protein targets

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

Machine learning-aided generative molecular design

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Structural heterogeneity of the ion and lipid channel TMEM16F

In vivo X-ray microtomography locally affects stem radial growth with no immediate physiological impact

Molecular imine cages with π-basic Au3(pyrazolate) faces

Solvation Free Energies from Machine Learning Molecular Dynamics

Exciton migration in two-dimensional materials

X-ray chemical imaging for assessing redox microsites within soils and sediments

Impact of CO2-rich seawater injection on the flow properties of basalts

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

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

Microsecond Time-Resolved Cryo-Electron Microscopy

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

Fast viral dynamics revealed by microsecond time-resolved cryo-EM

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Advancing first principle-based molecular dynamics of biological systems with machine learning

Modulation of the nanoscale motion rate of Candida albicans by X-rays