Temperature dependent aggregation mechanism and pathway of lysozyme: By all atom and coarse grained molecular dynamics simulation.
作者： Zarrin Shahzadi , Chaitali Mukhopadhyay , Shahee Islam
DOI: 10.1016/J.JMGM.2020.107816
关键词: Lysozyme 、 Biophysics 、 Type ii diabetes 、 Molecular dynamics 、 Chemistry 、 Ionic strength 、 Protein concentration
摘要: Abstract Aggregation of protein causes various diseases including Alzheimer’s disease, Parkinson’s and type II diabetes. It was found that aggregation depends on many factors like temperature, pH, salt type, concentration, ionic strength, co solutes. Here we have tried to capture the mechanism pathway hen egg white lysozyme using molecular dynamics simulations at two different temperatures; 300 K 340 K. Along with all atom get atomistic details mechanism, used coarse grained simulation MARTINI force field monitor for longer duration. Our results suggest due aggregation, changes in conformation are more 340 K than 300 K. The change is mainly where both temperature. Also, a compact aggregated system formed
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