Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking

Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking

The global potential energy surface (PES) search of large molecular systems remains a significant challenge in chemistry due to “the curse of dimensionality”. To address this, here we develop a rigid-body chain method in the framework of a stochastic surface walking (SSW) global optimization method,...

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Bibliographic Details
Main Author: Tong Guan (711702) (author)
Other Authors: Xin-Tian Xie (19188391) (author), Xiao-Jie Zhang (1512889) (author), Cheng Shang (1333905) (author), Zhi-Pan Liu (1335726) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Cell Biology
Molecular Biology
Neuroscience
Biotechnology
Computational Biology
Chemical Sciences not elsewhere classified
Physical Sciences not elsewhere classified
unprecedentedly high efficiency
stochastic surface walking
low energy conformations
body chain movement
body chain method
172 atoms missed
10 times faster
large molecular systems
single rigid body
body chain ssw
global optimization method
connected rigid bodies
global optimization
rigid bodies
molecular dynamics
molecular crystals
termed rigid
ssw ).
significant challenge
revealing many
lattice variation
generalized coordinate
dimensionality ”.
cooperative motion
chemistry due
algorithm realizes
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