The heat capacity change ΔCP°,bind = –0.43 (±0.01) kcal mol−1 K−1 is in accordance with the predominantly non-polar character of the binding surface, as judged from calculations based on changes in accessible surface areas.
We apply GRACE observations of variations from the long-term mean of this total with estimates of soil moisture and SWE to quantify changes in accessible water.
The relative change in side-chain ASA upon complexation, the relative change in total ASA upon complexation, SA_RATIO5 and CORE_RIM measure from different aspects the changes in accessible surface of a residue between unbound and bound states.
Comparison of Δtcp with the corresponding change in the accessible surface area of PEO reveals that the LCST transition of PEO may involve cooperative conformational changes of the type of helix coil transition in PEO macromolecules.
There is almost no change in the accessible surface area (2.35 to 2.56).
The m-values, which often correlate with the change in solvent accessible surface area accompanying unfolding [35], vary from ∼2.5 kcal mol−1 M−1 for the A4V variant to ∼4.1 kcal mol−1 M−1 for the G93A variant.
Finally, an empirical entropy term depending on the change in solvent accessible area (ΔSA) and a ligand rotatable bond count.
To compare this surface of GxTx-1E with the binding surface of PcTx1, we calculated the change in solvent accessible surface area (ΔSASA) of PcTx1 upon binding to ASIC1a, and compared it to the binding surface identified in GxTx-1E.
Both β T and the ratio of heat capacities for Tho1 SAP are high, indicating that the greatest change in solvent accessible surface area occurs between denatured and transition states.
For each residue in the cluster we compute two energy scores, ΔGFC and ΔΔGR, the absolute ($ΔSASA) and the relative ($ΔSASA%) change in solvent accessible surface area, and two measures of sequence conservation, an evolutionary rate (Rate) and a conservation score (Cons).
