Could you tell me if constant surface tension (which as I understood is the
restriction on the lipids head motion along x-y planes) might some
influence on the protein which is embedded into such tensionless bilayer?
Certainly it will influence the entire system. Surface tension is an additional constraint to the reference pressure tensors P_{xx}, P_{yy}, and P_{zz} which in turn affects periodic box and molecular scaling in the barostat. This paper has a good description of surface tension and there are other papers that discuss this topic:
http://dx.doi.org/10.1063/1.469927
To be clear once again: GAFFlipid and Lipid14 were parameterized for anisotropic tensionless MD, while Lipid11 required constant surface tension.
In particular I'm interesting if it can influence conformational dynamics
of the protein (for instance damping of some collective modes)?
I think so, because the barostat (Berendsen or Monte-Carlo) is scaling the center of mass of all molecules and periodic boundaries in your system, including your protein and lipids. This in turn has system-wide structural effects.
All the best,
Ben Madej
UCSD Chemistry and Biochemistry
SDSC
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Received on Mon Jun 09 2014 - 16:30:02 PDT
