Publications related to Expanding the boundaries of ligand-target modeling by exascale calculations

Related publications (8)

Fate of Cadmium and Lead Nitrates in Water

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 ...

American Chemical Society (ACS)2025

Spatially Controlled 3‐D Multiplexed Aptamer Patterning in Hydrogels

Nako Nakatsuka, Annina Stuber

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 ...

Wiley2025

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

Jean-François Molinari, Guillaume Anciaux, Antonio Joaquin Garcia Suarez, Manon Eugénie Voisin--Leprince

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 ...

Zenodo2024

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

Artur Andrzej Stefaniuk, David Lyndon Emsley, Michele Ceriotti, Manuel Cordova, Albert Hofstetter, Federico Maria Paruzzo

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 ...

2022

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

Ursula Röthlisberger, David Lyndon Emsley, Dominik Józef Kubicki, Aditya Mishra, Marko Mladenovic, Mathias Dankl, Ariadni Boziki

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) ...

AMER CHEMICAL SOC2022

Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Luciano Andres Abriata

For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

2020

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

Michel Rappaz

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 ...

IOP PUBLISHING LTD2020

Crosslinking Allosteric Sites on the Nucleosome

Paul Joseph Dyson, Ursula Röthlisberger, Lucinda Kate Batchelor, Thibaud Edouard Alistair von Erlach

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 ...

Wiley-VCH Verlag GmbH2019