1 research outputs found
Proton transfer pathways in an aspartate-water cluster sampled by a network of discrete states
Proton transfer reactions are complex transitions due to the size and
flexibility of the hydrogen-bonded networks along which the protons may “hop”.
The combination of molecular dynamics based sampling of water positions and
orientations with direct sampling of proton positions is an efficient way to
capture the interplay of these degrees of freedom in a transition network. The
energetically most favourable pathway in the proton transfer network computed
for an aspartate-water cluster shows the pre-orientation of water molecules
and aspartate side chains to be a pre-requisite for the subsequent concerted
proton transfer to the product state