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Exploring Long Timescale Biomolecular Events: Orthogonal Space Sampling Theory and Algorithms

By Wei Yang
Florida State University

The "slow configuration response" problem has been the bottleneck issue in the field of advanced molecular simulation sampling. This issue has significantly limited actual sampling capability of the entire enhanced sampling scheme. To systematically tackle this challenge, the orthogonal sampling theory and methods were developed. With the maturity of this algorithm framework, substantial sampling accelerations can be readily gained. The orthogonal sampling methods and applications will be presented in this talk.