Stereoselective inclusion mechanism of ketoprofen into β-cyclodextrin: insights from molecular dynamics simulations and free energy calculations

Experimental and Computational Studies of Physicochemical Properties Influence NSAID-Cyclodextrin Complexation

(2014) Linda A. Felton et al.   AAPS PHARMSCITECH

Chiral inversion of R(−) to S(+) ketoprofen in pigs

(2011) Eva Neirinckx et al.   VETERINARY JOURNAL

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stereoselective interaction of ketoprofen enantiomers with β-cyclodextrin: ground state binding and photochemistry

(2010) Giancarlo Marconi et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Influence of lipophilicity on drug–cyclodextrin interactions: A calorimetric study

(2010) Laura J. Waters et al.   THERMOCHIMICA ACTA

Binding Mechanisms in Supramolecular Complexes

(2009) Hans-Jörg Schneider   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase

(2009) Andrej Perdih et al.   JOURNAL OF MOLECULAR MODELING

Theoretical Studies on Inclusion Complexes of Cyclodextrins

(2009) M. Nagaraju et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Inclusion Mechanism of Steroid Drugs into β-Cyclodextrins. Insights from Free Energy Calculations

(2009) Wensheng Cai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of Ligand Reorganization Free Energy in Protein−Ligand Binding-Affinity Prediction

(2009) Chao-Yie Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adaptive biasing force method for scalar and vector free energy calculations

(2008) Eric Darve et al.   JOURNAL OF CHEMICAL PHYSICS