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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
Hydrochemical data of karst springs provide valuable insights into the internal hydrodynamical functioning of karst systems and support model structure identification. However, the collection of high-frequency time series of major solute species is limited ...
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 ...
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 ...
A closed-loop neuromodulation system, including an electrode array that is implantable to a brain of a subject, analog front-end device (AFD) for selectively selecting and reading a plurality of channels from electrode array, a finite impulse response (FIR ...
