IAM   02674
INSTITUTO ARGENTINO DE MATEMATICA ALBERTO CALDERON
Unidad Ejecutora - UE
artículos
Título:
COMMUNICATION: Nanoscale electrostatic theory of epistructural fields at the water-protein interface
Autor/es:
ARIEL FERNANDEZ
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2012 vol. 137 p. 231101 - 231101
ISSN:
0021-9606
Resumen:
Nanoscale solvent confinement at the protein-water interface promotes dipole orientations that are not aligned with the internal electrostatic field of a protein, yielding what we term epistructural polarization. To quantify this effect, an equation is derived from first principles relating epistruc- tural polarization with the magnitude of local distortions in water coordination causative of inter- facial tension. The equation defines a nanoscale electrostatic model of water and enables an es- timation of protein denaturation free energies and the inference of hot spots for protein associa- tions. The theoretical results are validated vis-à-vis calorimetric data, revealing the destabilizing effect of epistructural polarization and its molecular origin. © 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772603]