Protein charge transport in gas phase

We propose a local heating method via molecular dynamic simulation to investigate the charge transport efficiency along a polypeptide chain in the gas phase. In the protein charge transfer process, the carbonyl groups next to a Cα-hinge collide with each other. Within a critical contact distance between O–O atoms, charge starts to transfer otherwise the charge being at rest. This is termed a bifunctional model. In the gas phase and in the low temperature limit, the rotational energy can be transferred with very high efficiency and hence one obtains high charge transport efficiency. (Int J Mass Spectrom 219 (2002) 73–77) © 2002 Elsevier Science B.V. All rights reserved.