MD simulations carried out in this context reveal a very exquisite observation that A. .

Surprisingly, results of the MD simulations indicate that A. .

.A mismatch as in the real situation of Huntington’s disorder and several spinocerebellar ataXias, 300ns MD simulation has been carried out for d(CAG)6.d(CAG)6 sequence (Fig.

1A) is investigated through 300ns MD simulation , prior to the investigation of CAG repeats With periodic

Intriguingly, two attempts to speedup the process of PMB1 insertion into the outer membrane firstly by loosening the membrane by replacing the LPS cross-linking divalent cations with monovalent ions, and secondly by performing steered MD simulations to 'pull' a peptide, also provided strong support for the hypothesis that insertion of PMB1 into the outer membrane is not a facile molecular process.

Here, we have used a series of MD simulations (Table 1) over microsecond timescales to study, the interaction of an AMP with accurate models of both membrane components of a Gram-negative bacterial cell, there has previously been only one report of a computational study of an AMP interacting with a model OM[16].

In a further attempt to speedup PMB1 penetration into the outer membrane we performed steered MD simulations employing pull force constants of 10 kImol'l, 20 kImol'1 and 50 kImol'1 to avoid biasing the simulations with unphysical behaviour.

After 100 ns of steered MD simulation we had still not observed insertion of PMB1 beyond the sugar groups.