Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Z. H. Zhang, Zhirong Liu, Zhaoxi Sun

2022Journal of Computer-Aided Molecular Design12 citationsDOI

Topics & Concepts

DielectricEnd pointComputer scienceAlgorithmStatistical physicsChemistryMathematicsPhysicsGeometryQuantum mechanicsProtein Structure and DynamicsLanthanide and Transition Metal ComplexesEnzyme Structure and Function