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. Author manuscript; available in PMC: 2012 Nov 13.
Published in final edited form as: Expert Opin Drug Discov. 2012 Mar 8;7(4):299–314. doi: 10.1517/17460441.2012.666235

Table 1.

Basic thermodynamics of molecular interactions

ΔG = ΔGo + RT ln Q Equation 1.1
Q=f(Concentrationsofproducts)f(Concentrationsofreactants)ΔGo =−RT ln Ka Equation 1.2
ΔGHTΔS Equation 1.3
ΔHvH=-RδlnKaδ(1/T)
Equation 1.4
ΔCp=(δΔHδT)P
Equation 1.5
ΔH (T) =ΔH (TR) + ΔCp (TTR) Equation 1.6
ΔS(T)=ΔS(TR)+ΔCpln(TTR)
Equation 1.7
ΔG(T)=ΔH(TR)-TΔS(TR)+ΔCp{(T-TR)-Tln(TTR)}
Equation 1.8

ΔGo, standard Gibbs free energy change; Ka, equilibrium binding constant (or binding affinity); ΔG, Gibbs free energy change; Q, reaction quotient; ΔH, enthalpy change; ΔS, entropy change; ΔHvH, van’t Hoff enthalpy change; ΔCp, heat capacity change; R, gas constant equal to 8.31451 J/K.mol; T, temperature of interest; TR, arbitrary reference temperature. Description of the thermodynamic parameters and their interrelationship is provided in the text.