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In enzymatic recycling or biodegradation of semi-crystalline plastic waste, crystalline spherulites embedded into an amorphous matrix hinder and slow down depolymerisation. When the enzymatic depolymerisation temperature exceeds the glass…
Proton exchange membrane fuel cells (PEMFCs) are a promising clean energy technology, offering high efficiency and near-zero operational emissions for stationery and automotive applications. However, their widespread adoption remains…
The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…
Enzyme design plays a crucial role in both industrial production and biology. However, this field faces challenges due to the lack of comprehensive benchmarks and the complexity of enzyme design tasks, leading to a dearth of systematic…
The Computing Community Consortium (CCC) sponsored a workshop on "Robotic Materials" in Washington, DC, that was held from April 23-24, 2018. This workshop was the second in a series of interdisciplinary workshops aimed at transforming our…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
Bacterial growth depends crucially on metabolic fluxes, which are limited by the cell's capacity to maintain metabolic enzymes. The necessary enzyme amount per unit flux is a major determinant of metabolic strategies both in evolution and…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
Despite substantial research into the biological basis of memory, the precise mechanisms by which experiences are encoded, stored, and retrieved in the brain remain incompletely understood. A growing body of evidence supports the engram…
This workshop report from "Shaping the Digital Future of ErUM Research: Sustainability & Ethics" (Aachen, 2025) reviews progress on sustainability measures in data-intensive ErUM-Data research since the 2023 call-to-action on resource-aware…
Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…
Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively…
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
For decades, researchers have been applying computer simulation to address problems in biology. However, many of these "grand challenges" in computational biology, such as simulating how proteins fold, remained unsolved due to their great…
While researchers in both industry and academia are racing to build Quantum Computing (QC) platforms with viable performance and functionality, the environmental impacts of this endeavor, such as its carbon footprint, e-waste generation,…
Recent years have witnessed the growing scholarly interest in the next-generation general-purpose computers. Various innovative computing modes have been proposed, such as optical, quantum phenomena, and DNA-based modes. Sequential logic…
As datacenters continue to grow in scale, their energy consumption and resulting carbon footprint have become pressing concerns. With the increasing share of renewable energy in a datacenter's mixed energy supply, shifting task execution to…