Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …

The thyroid hormone receptors, TRα1, TRβ1 and other subtypes, are members of the
nuclear receptor superfamily that mediate the action of thyroid hormone signaling in …

Adequate initial configurations for molecular dynamics simulations consist of arrangements
of molecules distributed in space in such a way to approximately represent the system's …

This paper provides the reader with an overview of our current knowledge of hypothalamic‐
pituitary‐thyroid feedback from a cybernetic standpoint. Over the past decades we have …

Understanding ligand− protein recognition and interaction processes is of primary
importance for structure-based drug design. Traditionally, several approaches combining …

Peroxisome proliferator-activated receptors (PPARs) are members of a superfamily of
nuclear transcription factors. They are involved in mediating numerous physiological effects …

The crystal structures of three nuclear receptor (NR) complexes have emerged to reveal
their multidomain architectures on DNA. These pictures provide unprecedented views of …

We present 158 ns of unrestrained all-atom molecular dynamics (MD) simulations of the
human estrogen receptor α ligand binding domain (ERα LBD) sampling the conformational …

Nuclear receptors are important targets for pharmaceuticals, but similarities between family
members cause difficulties in obtaining highly selective compounds. Synthetic ligands that …

Glucocorticoids (GCs) in utero influence embryonic development with consequent
programmed effects on adult physiology and pathophysiology and altered susceptibility to …