Binding affinity estimation from restrained umbrella sampling simulations

HIGHLIGHTS

• who: Vivek Govind Kumar from the Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, USA have published the article: Binding affinity estimation from restrained umbrella sampling simulations, in the Journal: (JOURNAL) of 11/03/2022
• what: The approach uses a flexible scheme that can be easily tailored for any system of interest. The authors show that the absolute binding affinity for the hFGF1-heparin interaction calculated using the approach is in good agreement with binding affinity data from ITC experiments. Examining how this approach compares with other prevalent binding-free-energy calculation methods . . .
  

   

  

  If you want to have access to all the content you need to log in!

  Thanks :)

  Username or E-mail:

  If you don't have an account, you can create one here.