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博文

目前显示的是标签为“Molecular Dynamics Simulation”的博文

Human Prion Protein Conformational Changes Susceptibility: A Molecular Dynamics Simulation Study

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=51126#.VFbQbGfHRK0 Author(s) Laura Alejandra Mandujano-Rosas 1 , Daniel Osorio-González 1* , Pedro Guillermo Reyes-Romero 2 , Jorge Mulia-Rodríguez 1 Affiliation(s) 1 Laboratory of Molecular Biophysics, Faculty of Sciences, Autonomous University of State of Mexico, Toluca, Mexico . 2 Laboratory of Advaced Physics, Faculty of Sciences, Autonomous University of State of Mexico, Toluca, Mexico . ABSTRACT Prion proteins are related to the development of incurable and invariably fatal neurodegenerative diseases in humans and animals. The pathogenicity involves the conversion of the host-encoded-alpha rich isoform of prion protein, PrP...

Temperature and Pressure Effects on Terahertz Time-Domain Spectroscopy of Crystalline Methedrine by Molecular Dynamics Simulation

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=50842#.VE3Wi1fHRK0 Author(s)   Yu Xin , Hassan Yousefi Oderji , Ran Hai , Cailong Fu , Raja Aljarmouzi , Hongbin Ding Affiliation(s) School of Physics and Optical Engineering, Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Chinese Ministry of Education, Dalian University of Technology, Dalian, China . ABSTRACT In this study, the terahertz time-domain spectroscopy (THz-TDS) of crystalline methedrine, which is one of the illegal drugs, is performed using molecular dynamics simulation by the Fourier transform of time derivative auto-correlation functions of the dipole moment. In order to accurate...