【摘 要】
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The understanding of biomolecular structure,flexibility,function,and dy-namics is one of the most challenging tasks in biological science.We have introduced
【机 构】
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NanyangTechnologicalUniversity,Singapore
【出 处】
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数学生物物理及分子生物学研讨会(The Mathematical Biophysics and Molecular Bi
论文部分内容阅读
The understanding of biomolecular structure,flexibility,function,and dy-namics is one of the most challenging tasks in biological science.We have introduced flexibility and rigidity index(FRI)for biomolecular flexibility analysis,particularly the B-factor prediction.Our FRI is highly accurate and computationally-efficient.We also introduce persistent homology for extracting molecular topological finger-prints(MTFs)based on the persistence of molecular topological invariants.MTFs are utilized for protein characterization,identification,and classification.The mul-tidimensional persistent homology is proposed and further used to quantitatively predict the stability of protein folding configurations generated by steered molecu-lar dynamics.An excellent consistence between my persistent homology prediction and molecular dynamics simulation is found.Further,we introduce multiresolution persistent homology to handle complex biomolecular data.The essential idea is to match the resolution with the scale of interest so as to represent large scale datasets with appropriate resolution.
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