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Article

Mutation-mediated influences on binding of anaplastic lymphoma kinase to crizotinib decoded by multiple replica Gaussian accelerated molecular dynamics.

Journal of computer-aided molecular design - 1 Dec 2020

Chen Jianzhong, Wang Wei, Sun Haibo, Pang Laixue, Yin Baohua

Abstract excerpt

Anaplastic lymphoma kinase (ALK) has been thought to be a prospective target of anti-drug resistance design in treatment of tumors and specific neuron diseases. It is highly useful for the seeking of possible strategy alleviating drug resistance to probe the mutation-mediated effect on binding of inhibitors to ALK. In the current work, multiple replica Gaussian accelerated molecular dynamics (MR-GaMD)...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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PMID: 33073300
DOI: 10.1007/s10822-020-00355-5

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