Subject: Van Der Waals Collapse

From: "Hodgkin, Ed" <[email-masked]>
Date: Fri, 02 Sep 1994 09:30:15 -0500 (EST)

From: Hodgkin, Ed
Date: Fri, Sep 2, 1994 9:30 AM
Subject: Van Der Waals Collapse
To: [email-masked]
Dear All

It is well known that molecular mechanics force fields favour 'folded' 
conformations which derive stability from large Van Der Waals terms. One could 
coin the phrase "Van Der Waals Collapse" to describe this effect. However I am 
not aware of any published work which addresses this issue. Are there any 
methods which compensate for the folding effect, thereby giving lower energies 
for extended conformations which are probably more relevant for molecules in 
solution or in binding sites.

I'll summarize the replies, of course.

Edward Hodgkin
Wyeth Research (UK)
E-mail: [email-masked]