Integrating Molecular Simulation and Experimental Data: A Bayesian/Maximum Entropy Reweighting Approach
Sandro Bottaro, Tone Bengtsen, Kresten Lindorff‐Larsen
Topics & Concepts
Statistical physicsPrinciple of maximum entropyMonte Carlo methodBayesian probabilityMolecular dynamicsExperimental dataComputer scienceEntropy (arrow of time)Set (abstract data type)AlgorithmMathematicsPhysicsArtificial intelligenceStatisticsComputational chemistryChemistryThermodynamicsProgramming languageProtein Structure and DynamicsComputational Drug Discovery Methodsthermodynamics and calorimetric analyses