Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

The electron's spin is essential to the stability of matter, and control over the spin opens up
avenues for manipulating the properties of molecules and materials. The Pauli exclusion …

Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

The recently discovered chiral induced spin selectivity (CISS) effect gives rise to a spin
selective electron transmission through biomolecules. Here we review the mechanism …

Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …

Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …

Noncovalent interactions between molecules are key for many biological processes.
Necessarily, when molecules interact, the electronic charge in each of them is redistributed …

Conspectus Allostery, or allosteric regulation, is the phenomenon in which protein functional
activity is altered by the binding of an effector at an allosteric site that is topographically …

Allosteric modulators bound to structurally diverse allosteric sites can achieve better
pharmacological advantages than orthosteric ligands. The discovery of allosteric …

Allostery is a universal, biological phenomenon in which orthosteric sites are fine‐tuned by
topologically distal allosteric sites triggered by perturbations, such as ligand binding, residue …