Mechanical Unfolding of Titin I27 Domain: Nanoscale Simulation of Mechanical Properties Based on Virial Theorem via Steered Molecular Dynamics Technique

نویسنده:
, , ,
سال
: 2012
چکیده: The mechanical properties of a single titin immunoglobulin-like domain (I27) are studied based

on the Virial stress definition via steered molecular dynamics simulation. Moreover, the effects

of biological conditions on the obtained results are investigated. Due to different viewpoints on

the Virial stress definition, the role of the kinetic stress in the Virial stress definition is

elucidated. The obtained Young’s modulus is about GPa. It is found that the ultimate

stress decreases nonlinearly and the Young’s modulus decreases almost linearly with an increase

in temperature. It is observed that the mechanical properties decrease with a decrease in the

strain rate. The mechanical properties are not sensitive to small unfolding forces, but they rise up

with an increase in the force magnitude afterward. Considering the kinetic stress term in

calculation of the Virial stress increases the accuracy of the results, but does not have a

significant effect on mechanical properties especially at low temperatures. This implies that the

kinetic stress term can be ignored at low temperatures. This study furnishes a basis for the I27

domain where the mechanical properties must be taken into account.
کلیدواژه(گان): Molecular dynamics,Protein unfolding,Titin I27 domain,Virial stress,Young’s modulus
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