Dehydron field

Building on this analysis, we may quantify the net hydrophobicity r] of a hydrogen bond by taking into account the surface flux of the dehydronic field generated by the hydrogen bond. This field is given by = volume of test hydrophobe). Thus, in accord with Gauss theorem we obtain... 

Dehydronic Field Along the Folding Pathway and the Commitment to Fold... 

Equations (3.5), (3.6), and (3.7) enable us to compute the dehydronic field, that is, the mechanical equivalent of the dehydration propensity of hydrogen bonds made along the folding process. This computation requires the evaluation of the gradient (R) = — Vr [4tt (R)]-1 qcf/t of the electrostatic energy with respect to the position vector R of the test hydrophobe (in the simulations we adopted methane as test hydrophobe). This analysis is motivated by the need to support the two-state kinetic picture outlined in Fig. 3.1. To normalize for the number of hydrogen bonds formed at any given time, we computed the dehydronic field per... 

Fig. 3.8 Dehydronic field averaged over all backbone hydrogen bonds formed at time t for the protein G variant along the ab initio folding trajectory described in Figs. 3.3, 3.2,3.3,3.4, 3.5,3.6, and 3.7...

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