Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding.


Molecular dynamics simulations of unprecedented duration now can provide new insights into biomolecular mechanisms. Analysis of a 1-ms molecular dynamics simulation of the small protein bovine pancreatic trypsin inhibitor reveals that its main conformations have different thermodynamic profiles and that perturbation of a single geometric variable, such as a… (More)
DOI: 10.1073/pnas.1213180109


  • Blog articles referencing this paper

  • Presentations referencing similar topics