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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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Tong Guan (711702) (author)
مؤلفون آخرون:	Xin-Tian Xie (19188391) (author), Xiao-Jie Zhang (1512889) (author), Cheng Shang (1333905) (author), Zhi-Pan Liu (1335726) (author)
منشور في:	2025
الموضوعات:	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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Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking

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