Biochemical reaction networks, mathematical models that describe the dynamic interrelationships between biochemical species, facilitate studying complex biological proces [...]

Type 1 diabetes is a medical condition characterized by pancreatic β-cell dysfunction and insulin depletion. Management of type 1 diabetes requires precise injections of [...]

LC8 is a key molecular hub protein involved in a wide array of cellular processes (e.g., apoptosis, viral interactions, signal transduction). LC8 interacts with over 100 [...]

Molecular dynamics simulations often fail to reach timescales characteristic of equilibrium sampling, so great care must be taken in computing and reporting statistical u [...]

The potential of mean force (PMF) is one of the most widely used characterizations of a biomolecular system computed from simulation, but calculating and interpreting a P [...]

Terrell Hill's book, Free Energy Transduction and Biochemical Cycle Kinetics, is one of the most important introductory-level contributions to the biophysics of molecular [...]

A concise overview of the weighted ensemble path sampling method for rare events is given, aimed at beginners.

Basic concepts and limitations of path sampling are described.

The basics of trajectories and the different types of trajectory ensembles are explained.

The trajectory ensemble is fundamental in statistical physics and relatively easy to understand. It is also information-rich, as both equilibrium and non-equilibrium obse [...]