Pore-molecule binding constants?

Tom Chou tc208 at damtp.cam.ac.uk
Wed Jan 14 06:53:41 EST 1998

Dear molecular modelers:

I am looking for some numbers. 
I would like to know what is the averaged
energy (sum of interactions) of a single
water molecule in bulk at STP relative to a
typical, isolated water molecule inside a
model (eg Gramicidin, etc) single-file, or
nearly single-file pore. Ie, are pore
interior attractive (energetically) to a
water molecule relative to bulk 
(where H-bonding occurs?)? Are the
energy differences large compared to kT?

How about the same for a small ion such as Na+?

Any specific example would be useful.

Does anyone know of references?


Tom Chou
University of Cambridge
Cambridge CB3 9EW

More information about the Molmodel mailing list