Abstract Enzymes offering chemo-, regio-, and stereoselectivity enable the asymmetric
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …

Enzymes are highly evolved catalysts that perform their tasks with high efficiency. 1 Hence,
they may constitute a very attractive reference in the development of a synthetic catalyst. The …

The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are
important in drug discovery as they define efficacy and safety. In this work, we applied an …

Proteins are the molecular machines of life. The multitude of possible conformations that
proteins can adopt determines their free-energy landscapes. However, the inherently high …

Polyethylene terephthalate (PET) is the largest produced polyester globally, and less than
30% of all the PET produced globally (∼ 6 billion pounds annually) is currently recycled into …

Abstract Machine learning-aided alloy design has recently attracted broad interest among
the materials science community. However, the prediction accuracy of general machine …

Intrinsically disordered proteins (IDPs) account for more than 50% of the human proteome
and are closely associated with tumors, cardiovascular diseases, and neurodegeneration …

Molecular dynamics (MD) simulations have been actively used in the study of protein
structure and function. However, extensive sampling in the protein conformational space …

Prediction of enzymatic stereochemistry is a significant challenge in computational chemistry
because of targeting very small energy gaps in highly complicated macromolecular systems …

Virtual high-throughput screening (VHTS) and machine learning (ML) have greatly
accelerated the design of single-site transition-metal catalysts. VHTS of catalysts, however …