Dear gmx-users Is it possible to produce a valid dissociation constant value from gibbs free energy value produced from umbrella sampling?
The equation is given at the bottom of the this wikipedia page: http://en.wikipedia.org/wiki/Binding_constant Is the concentration term vital since the ligand and the protein at a 1:1 mol ratio? This email may be confidential and subject to legal privilege, it may not reflect the views of the University of Canterbury, and it is not guaranteed to be virus free. If you are not an intended recipient, please notify the sender immediately and erase all copies of the message and any attachments. Please refer to http://www.canterbury.ac.nz/emaildisclaimer for more information. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
