The structure of truncated human apolipoprotein AI (apo AI), the major protein component of
high density lipoprotein, has been determined at 4-Å resolution. The crystals comprise …

How drugs bind to their receptors—from initial association, through drug entry into the binding
pocket, to adoption of the final bound conformation, or “pose”—has remained unknown, …

The mechanism of ion channel voltage gating—how channels open and close in response
to voltage changes—has been debated since Hodgkin and Huxley’s seminal discovery that …

A third of marketed drugs act by binding to a G-protein-coupled receptor (GPCR) and either
triggering or preventing receptor activation. Although recent crystal structures have provided …

Molecular dynamics simulations can now track rapid processes—those occurring in less
than about a millisecond—at atomic resolution for many biologically relevant systems. These …

The design of G-protein-coupled receptor (GPCR) allosteric modulators, an active area of
modern pharmaceutical research, has proved challenging because neither the binding modes …

It is increasingly appreciated that the rates at which drugs associate with and dissociate from
receptors — the binding kinetics — directly impact drug efficacy and safety. The molecular …

The transferrin receptor (TfR) undergoes multiple rounds of clathrin-mediated endocytosis
and reemergence at the cell surface, importing iron-loaded transferrin (Tf) and recycling …

Monday, March 2, 2009 Page 1 several new algorithms and implementation techniques that
enable the detection of significant structure-changing events in a molecular dynamics trajec…

We present the first atomic-resolution observations of permeation and gating in a K + channel,
based on molecular dynamics simulations of the Kv1.2 pore domain. Analysis of hundreds …