Understanding the fine structural details of inhibitor binding at the active site of metalloenzymes can have a profound impact on the rational drug design targeted to this broad class of biomolecules. Structural techniques such as NMR, cryo-EM, and X...
New high-performance computing architectures are becoming operative, in addition to exascale computers. Quantum computers (QC) solve optimization problems with unprecedented efficiency and speed, while neuromorphic hardware (NMH) simulates neural net...
Journal of chemical theory and computation
38795030
Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical space coupled...
Biomacromolecule structures are essential for drug development and biocatalysis. Quantum refinement (QR) methods, which employ reliable quantum mechanics (QM) methods in crystallographic refinement, showed promise in improving the structural quality ...
Biomolecular simulation can act as both a digital microscope and a crystal ball; offering the potential for a deeper understanding of experimental observations whilst also presenting a forward-looking avenue for the in silico design and evaluation of...
Large language models have greatly enhanced our ability to understand biology and chemistry, yet robust methods for structure-based drug discovery, quantum chemistry and structural biology are still sparse. Precise biomolecule-ligand interaction data...
The prediction of thermodynamic properties of carbon-based molecules based on their geometrical conformation using fluctuation and density functional theories has achieved great success in the field of energy chemistry, while the excessive computatio...
Journal of computer-aided molecular design
38693331
Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while avoiding unwanted side effects. While warhead reactivities are commonly measured with assays...
RNA sequence information holds immense potential as a drug target for diagnosing various RNA-mediated diseases and viral/bacterial infections. Massively parallel complementary DNA (c-DNA) sequencing helps but results in a loss of valuable information...
Physical chemistry chemical physics : PCCP
38780456
Myeloid cell leukemia 1 (Mcl1), a critical protein that regulates apoptosis, has been considered as a promising target for antitumor drugs. The conventional pharmacophore screening approach has limitations in conformation sampling and data mining. He...