The Relative Free Energy Surface of 1,6-DHN Binding

To have a quantitative appreciation of these three binding states and the transitions between them, we computed the 2-dimensional potential of mean force as a function of D1 and D2 with the umbrella sampling technique followed by a WHAM analysis. 

We thank the NIH for supporting this research via NIH grants GM044974. REFERENCES 

Banaszak LJ, (2000) Foundation of structural biology, Academic Press, San Diego 

Lesk AM, (2001) Introduction to protein architecture the structural biology of proteins,Oxford 

Marti-Renom MA et al (2000) Comparative protein structure modeling of genes and genomes. Annu Rev Biophys Biomol Struct 29 291-325 

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