On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
Vilhelm Ekberg, Ulf Ryde
Abstract
> 25 kJ/mol, it gives entropies that are unrealistically large. Moreover, in practical applications, both methods show a steady increase in the entropy with the number of energies considered.
Topics & Concepts
Statistical physicsSolvationGaussianExponential functionEntropy (arrow of time)Poisson distributionConfiguration entropyMonte Carlo methodThermodynamicsPhysicsChemistryComputational chemistryMathematicsMoleculeQuantum mechanicsStatisticsMathematical analysisProtein Structure and DynamicsComputational Drug Discovery Methodsthermodynamics and calorimetric analyses