Author: Leili Zhang; David R. Bell; Binquan Luan; Ruhong Zhou
Title: Exploring the Binding Mechanism between Human Profilin (PFN1) and Polyproline-10 through Binding Mode Screening Document date: 2018_9_16
ID: 40pe21lm_30
Snippet: The obtained PMF curves are shown in Figure 2A . The lowest binding free energies come from mode7 (Category III), mode9 and mode11 (Category IV). One important finding is that OPLS-AA force field is capable of predicting the most stable binding structure of PFN1-P10, namely the Category IV co-crystal structures (mode9, mode11). A closer look at the binding interfaces reveals that hydrophobic interfaces such as mode1 leads to a roughly 6 kcal/mol .....
Document: The obtained PMF curves are shown in Figure 2A . The lowest binding free energies come from mode7 (Category III), mode9 and mode11 (Category IV). One important finding is that OPLS-AA force field is capable of predicting the most stable binding structure of PFN1-P10, namely the Category IV co-crystal structures (mode9, mode11). A closer look at the binding interfaces reveals that hydrophobic interfaces such as mode1 leads to a roughly 6 kcal/mol penalty compared to the mixed binding interfaces provided by mode7, mode10 and mode11 ( Figure 2B ).
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