Integrating Pharmacophore into Membrane Molecular DynamicsSimulations to Improve Homology Modeling o

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：boge66

【摘要】

：

　　Homology modeling has been applied to fill in the gap in experimental G protein-coupledreceptors(GPCRs)structure determination.However,achievement of GPCR h

【作者】

：

Mengxin Guan Lingxiao Zeng Hongwei Jin Zhenming Liu Liangren Zhang

【机构】

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DrugDesignCenter,StateKeyLaboratoryofNaturalandBiomimeticDrugs,SchoolofPharmaceuticalSciences,Peking

【出处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年11期

【关键词】

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Adenosine Receptor Molecular Dynamics Simulation Pharmacophore Homology Modeling

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　　Homology modeling has been applied to fill in the gap in experimental G protein-coupledreceptors(GPCRs)structure determination.However,achievement of GPCR homologymodels with ligand selectivity remains challenging due to structural diversity of GPCRs.Inthe present work,we propose a novel strategy by integrating pharmacophore and membranemolecular dynamics(MD)simulations to improve homology modeling of GPCRs with ligandselectivity.

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