Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Scientific Reports

Volumn 5, Issue , 2015, Pages

  Sun, Huiyong ^a,b   Tian, Sheng ^a   Zhou, Shunye ^a   Li, Youyong ^a   Li, Dan ^b   Xu, Lei ^b   Shen, Mingyun ^a   Pan, Peichen ^b   Hou, Tingjun ^a,b  

^a SOOCHOW UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADENOSINE TRIPHOSPHATE; DORAMAPIMOD; MITOGEN ACTIVATED PROTEIN KINASE P38; NAPHTHALENE DERIVATIVE; PROTEIN BINDING; PROTEIN KINASE INHIBITOR; PYRAZOLE DERIVATIVE;

ALLOSTERISM; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

ADENOSINE TRIPHOSPHATE; ALLOSTERIC REGULATION; BINDING SITES; MOLECULAR DYNAMICS SIMULATION; NAPHTHALENES; P38 MITOGEN-ACTIVATED PROTEIN KINASES; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PYRAZOLES; THERMODYNAMICS;

EID: 84935829072     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep08457     Document Type: Article

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