Clustering algorithms to analyze molecular dynamics simulation trajectories for complex chemical and biological systems

2018 ◽  
Vol 31 (4) ◽  
pp. 404-420 ◽  
Author(s):  
Jun-hui Peng ◽  
Wei Wang ◽  
Ye-qing Yu ◽  
Han-lin Gu ◽  
Xuhui Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Biological Systems ◽  
Clustering Algorithms ◽  
Dynamics Simulation ◽  
Complex Chemical ◽  
Chemical And Biological Systems

Development of semiclassical molecular dynamics simulation method

2016 ◽  
Vol 18 (17) ◽  
pp. 11972-11985 ◽  
Author(s):  
Hiroki Nakamura ◽  
Shinkoh Nanbu ◽  
Yoshiaki Teranishi ◽  
Ayumi Ohta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Tunneling ◽  
Nonadiabatic Transitions ◽  
Mechanical Effects ◽  
Quantum Mechanical Effects ◽  
Chemical And Biological Systems

Various quantum mechanical effects such as nonadiabatic transitions, quantum mechanical tunneling and coherence play crucial roles in a variety of chemical and biological systems.

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