Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have developed a novel algorithm that significantly improves the analysis of ...

Powerful machine-learning algorithms, including AlphaFold and RoseTTAFold, cannot provide realistic representations of these 'disordered' and 'chaotic' protein regions as a whole.

Validation of the algorithm. We have tested the algorithm on a range of systems where the structures are known: bulk SrTiO 3, a 2×2×1 supercell of the n=2 member of the SrTiO 3 Ruddlesden ...

Obviously, this is a time-consuming process. The current state-of-the-art algorithm running on 300 cores takes two weeks to find the 3-D structure of a single molecule from a dataset of 200,000 ...

moleculaRnetworks contains novel analysis algorithms and techniques unavailable elsewhere. These include graph theory-based analyses of network structure, including clustering of solvent molecules ...