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Simple, yet powerful methodologies for conformational sampling of proteins

Ryuhei Harada, Yu Takano, Takeshi Baba, Yasuteru Shigeta
2015 Physical Chemistry, Chemical Physics - PCCP  
This feature article reviews four different conformational sampling methods for proteins recently developed by us.  ...  We here deal with protein folding of small proteins, large amplitude domain motion of T4 lysozyme, and induced-fit motion of a loop region after substrate binding using our methods.  ...  ACKNOWLEDGMENTS This work is supported by Grants-in-Aid for Scientific Research of the Innovative Areas "Computics", "Dynamic ordering and biofunction", "Photosynergetics", and "3-D Active-Site Science  ... 
doi:10.1039/c4cp05262e pmid:25659594 fatcat:qourpcan4bgezktzythhlzwzd4