Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

The prediction of drug–target binding and unbinding kinetics that occur on time scales
between milliseconds and several hours is a prime challenge for biased molecular …

Cardiac function is tightly regulated by the autonomic nervous system (ANS). Activation of
the sympathetic nervous system increases cardiac output by increasing heart rate and stroke …

Food bioactive peptides are well recognized for their health benefits such as antimicrobial,
antioxidant, and antihypertensive benefits, among others. Their drug-like behavior has led to …

Studying RNA-ligand interactions and quantifying their binding thermodynamics and kinetics
are of particular relevance in the field of drug discovery. Here, we combined biochemical …

We used umbrella sampling and the milestoning simulation method to study the dissociation
of multiple ligands from protein kinase PYK2. The activation barriers obtained from the …

The binding kinetics of drugs to their targets are gradually being recognized as a crucial
indicator of the efficacy of drugs in vivo, leading to the development of various computational …

Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …

A structure-based drug design pipeline that considers both thermodynamic and kinetic
binding data of ligands against a receptor will enable the computational design of improved …

The returning probability (RP) theory, a rigorous diffusion-influenced reaction theory,
enables us to analyze the binding process systematically in terms of thermodynamics and …