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

Abstract

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

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