The interatomic bond is modeled by a hyperboloid shape truss structure.
The entropic cost, γ env, for each independent constraint representing the H-bond is modeled as a linear relationship to the H-bond enthalpy by γ env = γ max (1+E/8), where γ max is a fitting parameter.
In particular, Vbonded typically contains simple harmonic terms, whereby for instance a covalent bond is modeled with a potential representing a mechanical spring: V ( l ) = 1 2 k ( l − l eq ) 2 (2).
In our homology model no disulfide bonds were modeled, because neither intra- or intermolecular disulfide bonds are required for the ABCG2 transport activity19,20,21,22,23,24.
The bond was modeled as the shearing stress acting at the strand-concrete interface, and this generated a normal stress to the surrounding concrete.
The de-bonding was modeled as a crack growing at the interface between the CFRP rod and the epoxy where the driving force was the interfacial shear stresses between the CFRP rod and the epoxy.
Bonds are modeled as multiaxial springs that can fail if a given threshold value is reached.
The behavior is different from the case where the bonds are modeled with stiff breakable bonds in which case we see strain hardening as bonds deform and break.
The bonds are modeled after the World War II-era U.S. War Bonds program.
Chemical reactions that involve endo-cellulases (adsorption, desorption) or are catalyzed by endo-cellulases (inter-chain hydrogen bond breaking, hydrolysis of glycosidic bond) are modeled as Poisson processes.
