Materials chemistry is being profoundly influenced by the uptake of machine learning
methodologies. Machine learning techniques, in combination with established techniques …

Determination of the three dimensional (3D) structure of a protein can provide important
details about its biological functions and mechanism of action. However, despite their …

TCR-signaling strength generally correlates with peptide-MHC binding affinity; however,
exceptions exist. We find high-affinity, yet non-stimulatory, interactions occur with high …

Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …

The statistical analysis of molecular dynamics simulations requires dimensionality reduction
techniques, which yield a low-dimensional set of collective variables (CVs){xi}= x that in …

Microtubule affinity-regulating kinase 4 (MARK4) has recently been identified as a potential
drug target for several complex diseases including cancer, diabetes and neurodegenerative …

We review the current applications of artificial intelligence (AI) in functional genomics. The
recent explosion of AI follows the remarkable achievements made possible by “deep …

The challenge for understanding coordination was introduced by Meijer (2001) as 'Charles'
problem'(Charles V, 1500-1558) in reference of the longstanding difficulty in comprehending …

Principal component analysis (PCA) is used to reduce the dimensionalities of high-
dimensional datasets in a variety of research areas. For example, biological …

Microtubule affinity regulating kinase 4 (MARK4) is a member of AMP-activated protein
kinase, found to be involved in apoptosis, inflammation and many other regulatory …