Comparative Investigation of Normal Modes and Molecular Dynamics of Hepatitis C NS5B Protein
[ X ]
Date
2016
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Iop Publishing Ltd
Access Rights
info:eu-repo/semantics/openAccess
Abstract
Understanding dynamics of proteins has many practical implications in terms of finding a cure for many protein related diseases. Normal mode analysis and molecular dynamics methods are widely used physics-based computational methods for investigating dynamics of proteins. In this work, we studied dynamics of Hepatitis C NS5B protein with molecular dynamics and normal mode analysis. Principal components obtained from a 100 nanoseconds molecular dynamics simulation show good overlaps with normal modes calculated with a coarse-grained elastic network model. Coarse-grained normal mode analysis takes at least an order of magnitude shorter time. Encouraged by this good overlaps and short computation times, we analyzed further low frequency normal modes of Hepatitis C NS5B. Motion directions and average spatial fluctuations have been analyzed in detail. Finally, biological implications of these motions in drug design efforts against Hepatitis C infections have been elaborated.
Description
International Physics Conference at the Anatolian Peak (IPCAP) -- FEB 25-27, 2016 -- Ataturk Univ, Nenehatun Cultural Ctr, Erzurum, TURKEY
Keywords
Journal or Series
International Physics Conference At The Anatolian Peak (Ipcap2016)
WoS Q Value
N/A
Scopus Q Value
Q3
Volume
707
