Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation - Bai, Qifeng; Shen, Yulin; Jin, Nengzhi; Liu, Huanxiang; Yao, Xiaojun (Biochimica et biophysica acta, 2014)
Keywords: agonists; Amino Acid Sequence; antagonists; antineoplastic activity; antineoplastic agents; dissociation; embryogenesis; energy; Free energy calculation; G-protein coupled receptors; Gibbs free energy; GPCR; Humans; Metadynamics; Models, Molecular; Molecular Dynamics Simulation; molecular models; Phthalazines - chemistry; Phthalazines - pharmacology; Protein Binding; Protein Structure, Secondary; Receptors, G-Protein-Coupled - antagonists & inhibitors; Receptors, G-Protein-Coupled - chemistry; Receptors, G-Protein-Coupled - metabolism; Signal Transduction; Smoothened Receptor; GPCR; Smoothened receptor; Molecular dynamics simulation; Free energy calculation; Metadynamics