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Full-Text Articles in Other Biochemistry, Biophysics, and Structural Biology
Computer Simulations Of Biological Systems: From Protein Dynamics To Drug Discovery, Rupesh Agarwal
Computer Simulations Of Biological Systems: From Protein Dynamics To Drug Discovery, Rupesh Agarwal
Doctoral Dissertations
Computational biophysics methods such as molecular dynamics (MD) simulations are often used in combination with experimental techniques like neutron scattering, NMR, and FTIR to explore protein conformational landscapes. With the improvements in experimental techniques, there is also a need to continually optimize the MD forcefield parameters to make precise predictions that match experimental results. To complement many of these experiments, an accurate model of deuteration is frequently required, but has been elusive. In our work, we developed a novel method to capture isotope effects in classical MD simulations by re-parameterization of the bonded terms of the CHARMM forcefield using quantum …
Complex Non-Equilibrium Structural Dynamics In Globular Proteins, Xiaohu Hu
Complex Non-Equilibrium Structural Dynamics In Globular Proteins, Xiaohu Hu
Doctoral Dissertations
Internal structural motions in proteins are essential to their functions. In this present dissertation, we present the results from an extensive set of molecular dynamics simulations of three very different globular proteins and demonstrate that the structural fluctuations observed are highly complex, manifesting in non-ergodic and self-similar subdiffusive dynamics with non-exponential relaxation behavior. The characteristic time of the motion observed at a given timescale is dependent on the length of the observation time, indicating an aging effect. By comparing the simulation results to the existing single-molecule fluorescence spectroscopic data on other globular proteins, we found the characteristic relaxation time for …