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#6 BioSpring improvements for structural transitions - eg GLIC

open
5
2008-11-18
2008-11-18
Marc Baaden
No

When 2 states of a system are know, eg differeing by conectivity due to conformational changes, and eg by charges (pH), be able to load them into BioSpring and switch from one to the other in order to observe the transition.

Examples:
- could test on GK, but wirhout pH change
- GLIC at pH4.6 vs GLIC at pH7 : structure changes, electrostatics (pH) changes, too. Of very high biological interest!
- maybe LDLR, too. pH-dependent

This is no longer an interactive-only feature. One might want to record eg. 100 trajectories for switching and analyze them thereafter.

For implementation, switching electrostatics should be easy. For the Network, one has to define a consensus spring network for both states, either the minimum or the maximum overlap. I think maximum is more sensible.

Let's discuss this enhancement and new application of the method.

Discussion

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