Paper Citing NAMD - Abstract
Mernea, M.; Calborean, O.; Dinca, M. P.; Leca, A.; Apostol, D.; Dascalu, T.; Mihailescu, D.
The simulation of bovine serum albumin vibration spectrum in THz domain
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 12:135-140, JAN 2010
Biomolecules have distinct signatures in THz spectral region. Here we reconstructed the THz theoretical spectrum of hydrated bovine serum albumin (BSA), a protein with unknown 3D structure. The THz spectrum of dry BSA was simulated using a 3D model of the protein. THz theoretical spectra of water were calculated using four water models. By adding the dry BSA and water theoretical spectra we obtained a good correlation with the experimental data that were recorded on a 10% w/w BSA solution.
