Re: [ccp4bb] salt bridges etc..

2018-07-16 Thread Eleanor Dodson
Thank you Gert - very clear explanation.. Eleanor On 16 July 2018 at 13:31, Gert Vriend wrote: > Dear Eleanor, > > Salt bridges are a compromise between entropy and enthalpy. If, say, an > Asp and an Arg side chain are a bit restricted in their freedom and the > charges are close, enthalpy

Re: [ccp4bb] salt bridges etc..

2018-07-16 Thread Gert Vriend
Dear Eleanor, Salt bridges are a compromise between entropy and enthalpy. If, say, an Asp and an Arg side chain are a bit restricted in their freedom and the charges are close, enthalpy wins, and if they are very exposed, and not close at all, entropy wins. The enthalpic gain upon protein

[ccp4bb] salt bridges etc..

2018-07-11 Thread Eleanor Dodson
How do people decide on what is a salt bridge within a molecule and how to count them for those Tables? I have been looking at 2z2f - paper claims some score..- But there are several residues in alternate conformation with NZ A to OE1Aand NZ A to OE1B and NZ B to OE1B etc Is that one