Molecular Dynamics Computation of Surfactant protein-B
Adsorption on charged carbon nanotube Surface
Bhushan Dharmadhikari1, Yunfeng Jiang1, Advisor: Prabir Patra2, 3
Computer Science and Engineering, University of Bridgeport, CT, USA, 2Department of
Biomedical Engineering, University of Bridgeport, CT, USA, 3Department of Mechanical
Engineering, University of Bridgeport, CT, USA
1
Abstract
The aim of this research is to study conformational changes of pulmonary
surfactant protein SP-B on surface of charged single walled carbon nanotube
(SWCNT) and understanding of which may benefit in fabrication of SWCNT
based bio-sensors. In this poster, we present three different charge
configurations of SWCNT with protein SP-B. Molecular dynamics
computations are performed using NAMD software package for 20 ns.
Conformational changes of SP-B resulted from trajectory analysis parameters
such like root mean square deviation (RMSD), root mean square fluctuations
(RMSF) of protein residues, radius of gyration (Rg) and interaction energy are
evaluated. Results show that positive charge on SWCNT surface prevents SP-B
adsorption. In Negative and neutral system, SP-B get adsorbed on the surface
of SWCNT and with minimal conformational changes. Conformational
changes are significantly noticeable in positive charged SWCNT with SP-B
system.