Some useful numbers in molecular modeling.
- How much in Gibbs binding free energy corresponds to a tenfold change in binding constant, Kd?
1.4 kcal/mol (5.9 kJ/mol) ~ 10x change in binding constant - How many kcal/mol equals 1 hartree of energy?
627.5095 kcal/mol = 1 hartree of energy - How much energy is a hydrogen bond worth?
2-5 kcal/mol ~ energy of a hydrogen bond - How many kcal/mol is one unit of thermal energy, 1 kBT at room temperature (25 °C)?
1 kBT = 0.593 kcal/mol