| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 10795887 | Biochimica et Biophysica Acta (BBA) - Bioenergetics | 2012 | 8 Pages |
Abstract
⺠Reactive molecular dynamics studies of proton transport in CcO are reported. ⺠The multi-state empirical valence bond (MS-EVB) methodology is used. ⺠Proton shuttling mechanism through water molecules in CcO was studied. ⺠Proton transport in the D-channel and the hydrophobic cavity past E286 were studied. ⺠We provide molecular insight how the electronic state modulates the proton transport.
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Authors
Yuxing Peng, Gregory A. Voth,