Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods
to determine three-dimensional macromolecular structures, which are required to …

MolProbity is a structure-validation web service that provides broad-spectrum solidly based
evaluation of model quality at both the global and local levels for both proteins and nucleic …

The field of graph neural networks (GNNs) has seen rapid and incredible strides over the
recent years. Graph neural networks, also known as deep learning on graphs, graph …

Molecular dynamics (MD) simulations have become increasingly popular in studying the
motions and functions of biomolecules. The accuracy of the simulation, however, is highly …

Last December 2019, a new virus, named novel Coronavirus (COVID‐2019) causing many
cases of severe pneumonia was reported in Wuhan, China. The virus knowledge is limited …

Inflammatory bowel disease (IBD) is a complex chronic inflammatory disorder of the
gastrointestinal tract. Extracellular adenosine triphosphate (eATP) produced by the …

The rapid increase in the number of proteins in sequence databases and the diversity of
their functions challenge computational approaches for automated function prediction. Here …

Coot is a tool widely used for model building, refinement, and validation of macromolecular
structures. It has been extensively used for crystallography and, more recently …

Abstract Angiotensin converting enzyme 2 (ACE2)(EC: 3.4. 17.23) is a transmembrane
protein which is considered as a receptor for spike protein binding of novel coronavirus …

Diffusion models are recent state-of-the-art methods for image generation and likelihood
estimation. In this work, we generalize continuous-time diffusion models to arbitrary …