Machine learning has achieved remarkable success across a broad range of scientific and
engineering disciplines, particularly its use for predicting native protein structures from …

Intrinsically disordered proteins (IDPs) are proteins that lack rigid 3D structure. Hence, they
are often misconceived to present a challenge to Anfinsen's dogma. However, IDPs exist as …

Replica exchange with solute tempering (REST) is a highly effective variant of replica
exchange for enhanced sampling in explicit solvent simulations of biomolecules. By scaling …

Intrinsically disordered proteins (IDPs) are highly prevalent and play important roles in
biology and human diseases. It is now also recognized that many IDPs remain dynamic …

The intrinsically disordered region (IDR) of Bim binds to the flexible cryptic site of Bcl-xL, a
pro-survival protein involved in cancer progression that plays an important role in initiating …

Apoptosis is a mechanism of programmed cell death crucial in organism development,
maintenance of tissue homeostasis, and several pathogenic processes. The B cell …

Nisoldipine represents a compound with diverse pharmacological activities. The interaction
between nisoldipine and human serum albumin (HSA) was investigated using various …

We have performed multicanonical molecular dynamics (McMD) based dynamic docking
simulations to study and compare the binding mechanism between two medium-sized …

With spreading applications of fluorescent quantum dots (QDs) in biomedical fields in recent
years, there is increasing concern over their toxicity. Among various factors, surface ligands …

Carbon dots (CDs) have been widely applied in bioimaging, drug delivery and
nanomedicine. In this study, the interaction binding mechanism of CDs with calf thymus DNA …