Adequate sampling of conformation space remains challenging in atomistic simulations,
especially if the solvent is treated explicitly. Implicit-solvent simulations can speed up …

Computational docking and virtual screening are two main important methods employed in
structure‐based drug design. Unlike the traditional approach that allows docking of a flexible …

Despite growing evidence suggesting the importance of enzyme conformational dynamics
(ECD) in catalysis, a consensus on how precisely ECD influences the chemical step and …

Background Peptidyl prolyl cis–trans isomerization of the protein backbone is involved in the
regulation of many biological processes. Cis–trans isomerization is notoriously slow and is …

Accelerated molecular dynamics (aMD) is an enhanced sampling technique that expedites
conformational space sampling by reducing the barriers separating various low-energy …

The cis− trans isomerization of peptide bonds is very slow, occurring in hundreds of
seconds. Kinetic studies of such processes using straightforward molecular dynamics are …

Revealing the processes of ligand–protein associations deepens our understanding of
molecular recognition and binding kinetics. Hydrogen bonds (H‐bonds) play a crucial role in …

Simple Summary The androgen receptor (AR) is an important protein involved in sensing
hormones. The over-activation of a class of AR can lead to cellular dysfunction and diseases …

Enzyme motions facilitate many hydride-transfer reactions involving quantum mechanical
(QM) tunneling. The evidence mainly comes from the determination of kinetic isotope effects …

With the introduction of artificial peptides as antimicrobial agents and organic catalysts,
numerous efforts have been made to design foldamers with desirable structures and …