AiiDA: automated interactive infrastructure and database for computational science

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A motif is a frequently occurring subgraph of a given directed or undirected graph G (Milo et al.). Motifs capture higher order organizational structure of G beyond edge relationships, and, therefore, have found wide applications such as in graph clusterin ...

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

Collapsing cell complexes was first introduced in the 1930's as a way to deform a space into a topological-equivalent subspace with a sequence of elementary moves. Recently, discrete Morse theory techniques provided an efficient way to construct deformatio ...

Metal–oxide–semiconductor junctions are the building blocks of modern electronics and can provide a variety of functionalities, from memory to computing. The technology, however, faces constraints in terms of further miniaturization and compatibility with ...

Computational protein engineering has enabled the rational design of customized proteins, which has propelled both sequence-based and structure-based immunogen engineering and delivery. By discerning antigenic determinants of viral pathogens, computational ...

The hippocampus is a widely studied brain region thought to play an important role in higher cognitive functions such as learning, memory, and navigation. The amount of data on this region increases every day and delineates a complex and fragmented picture ...

Three-dimensional atomic force microscopy (3D-AFM) has resolved three-dimensional distributions of solvent molecules at solid-liquid interfaces at the subnanometer scale. This method is now being extended to the imaging of biopolymer assemblies such as chr ...

AiiDA: automated interactive infrastructure and database for computational science

Chat with Graph Search

Motif Cut Sparsifiers

Computational tools and resources for designing new pathways to small molecules

Collapse-invariant properties of spaces equipped with signals or directions

Electrical control of glass-like dynamics in vanadium dioxide for data storage and processing

Computational design of vaccine immunogens

Reconstruction of the Hippocampus

Computed Three-Dimensional Atomic Force Microscopy Images of Biopolymers Using the Jarzynski Equality