Using all-atom simulations of model mycomembranes, the work reports compelling structural insights into how α-mycolic acids and outer leaflet lipids (PDIM and PAT) shape membrane organisation. The ...
Cancer remains one of the most pressing challenges in biomedical research, owing to its molecular complexity, heterogeneity, and frequent resistance to ...
This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. EncoderMap is a dimensionality reduction method that is tailored for the analysis of ...
Abstract: DeepMD-kit enables deep learning-based molecular dynamics (MD) simulations that require efficient parallelization to leverage modern HPC architectures. In this work, we optimize DeepMD-kit ...
PoreLab, The Njord Centre, Department of Physics, University of Oslo, Oslo, Norway We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using ...
Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Accurately modeling chemical reactions in molecular dynamics simulations requires ...
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