Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: I. Standard procedure
Xiao Liu, Lei Zheng, Chu Qin, John Z. H. Zhang, Zhaoxi Sun
Topics & Concepts
Computer scienceHost (biology)Benchmark (surveying)ElectrostaticsEnd pointStatistical physicsComputational chemistryChemistryPhysicsPhysical chemistryBiologyGeographyEcologyGeodesyReal-time computingProtein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chirality