Sökning: "Rongfeng Zou"

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1. 1. Computational Studies of Protein-ligand Systems Using Enhanced Sampling Methods

   Författare :Rongfeng Zou; Yaoquan Tu; Leif Eriksson; KTH; []
   Nyckelord :molecular dynamics; enhanced sampling; protein-ligand interactions; umbrella sampling; metadynamics; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : This thesis focuses on studies of protein-ligand systems using enhanced sampling methods. In chapter I, I give a brief introduction to the time-scale problem and some enhanced sampling methods. In chapter II, the basics of MD simulation are reviewed. LÄS MER