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Table 1 Parameterization of the mDCM.1

From: Hydrogen bond networks determine emergent mechanical and thermodynamic properties across a protein family

Parameter

Value2

Treatment

Description

U hb

Context dependent

Empirical potential [26]

Intramolecular H-bond energy

γ max

1.99

Constant

Linearly relates H-bond pure entropy to its energy

u

-1.91

Fitting

H-bond to solvent energy upon breaking of intramolecular H-bond

v

-0.64

Fitting

Native torsional constraint energy

δ nat

1.42

Fitting

Native torsional constraint pure entropy

δ dis

2.56

Constant

Disordered torsional constraint pure entropy

  1. 1Note that the disordered torsional constraint energy is the reference energy and is equal to 0.00. The mDCM ignores potential entropic contributions on the formation of H-bonds to solvent. 2 The values of the three fitting parameters were determined by fitting HBP to experimental C p curves [27].