Expanding the boundaries of ligand-target modeling by exascale calculations

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Cadmium, lead, and the nitrate (NO3-) ions rank among the most hazardous water pollutants. Natural sources of these species include cadmium and lead nitrates, which are highly soluble in water. Experimental data on the corresponding aqueous solutions are s ...

The integration of bioreceptors with biocompatible substrates is crucial for advancing in vitro microphysiological systems used in disease modeling, drug screening, and biological research. Expanding spatial control over 3‐D bioreceptor patterning enables ...

Contributions Manon Voisin--Leprince: Contributed to writing scripts, launching simulations, and analyzing results Joaquin Garcia-Suarez: Contributed to helping analyze results Guillaume Anciaux: Contributed to supervising the project Jean-François M ...

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

CsPbI3 is a promising material for optoelectronics owing to its thermal robustness and favorable bandgap. However, its fabrication is challenging because its photoactive phase is thermodynamically unstable at room temperature. Adding dimethylammonium (DMA) ...

Over the past forty years, the series of MCWASP conferences has been the witness of the fantastic developments in the field of modeling of welding and solidification processes. This has been made possible thanks to the exponential increase in computing pow ...

Targeting defined histone protein sites in chromatin is an emerging therapeutic approach that can potentially be enhanced by allosteric effects within the nucleosome. Here we characterized a novel hetero-bimetallic compound with a design based on a nucleos ...

Expanding the boundaries of ligand-target modeling by exascale calculations

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Fate of Cadmium and Lead Nitrates in Water

Spatially Controlled 3‐D Multiplexed Aptamer Patterning in Hydrogels

Accompanying data for the paper "Two-scale concurrent simulations for crack propagation using FEM-DEM bridging coupling" : Mode-I

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

Does MCWASP still follow Moore's law? Forty years of advances in microstructure modeling

Crosslinking Allosteric Sites on the Nucleosome