Driving forces and large scale affinity calculations for piperine/γ-cyclodxetrin complexes: Mechanistic insights from umbrella sampling simulation and DFT calculations
Pramod Kumar, Rituraj Purohit
Topics & Concepts
PiperineUmbrella samplingSampling (signal processing)Molecular dynamicsScale (ratio)Computational chemistryChemistryStatistical physicsComputer sciencePhysicsOrganic chemistryQuantum mechanicsComputer visionFilter (signal processing)Piperaceae Chemical and Biological StudiesPhenothiazines and Benzothiazines Synthesis and ActivitiesBioactive Compounds and Antitumor Agents