Spin-labeled alkylphospholipids in a dipalmitoylphosphatidylcholine bilayer: Molecular dynamics simulations

Article Abstract:

Molecular dynamics simulation was used to investigate the structural properties of perifosine and influence of the doxyl ring on the interaction with the lipid layer by simulating the interaction of spin-labeled alkylphospholipids (Sl-APLs) with the lipid bilayer. It was seen that doxyl group influences the membrane conformation of Sl-APL and the molecules adopt specific orientations and conformations in the lipid bilayer.

Lipid membranes

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Transition state ensemble for the folding of B domain of protein A: A comparison of distributed molecular dynamics simulations with experiments

Article Abstract:

A new approach is applied to simulate the folding process of BdpA which employs distributed computing with an accelerated sampling technique and is able to sample continuous folding molecular dynamic trajectories from the extended state to the conformational state. A comparison of simulations is presented with theoretical studies, emphasizing the model of transition state ensemble (TSE).

Protein folding, Transition state (Chemistry)

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