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Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 7, 页码: 5622-5629
Niu, YZ;  Li, SY;  Pan, DB;  Liu, HX;  Yao, XJ(姚小军)
View/Download:5/0
 
Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 4, 页码: 3260-3271
Xue, WW;  Wang, PP;  Li, B;  Li, YH;  Xu, XF;  Yang, FY;  Yao, XJ(姚小军);  Chen, YZ;  Xu, F;  Zhu, F
View/Download:12/0
 
Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 4, 页码: 3159-3164
Zan, WY;  Geng, W;  Liu, HX;  Yao, XJ(姚小军)
View/Download:4/0
 
Computational insights into the inhibition and destabilization of morin on the oligomer of full-length human islet amyloid polypeptide [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 卷号: 17, 期号: 43, 页码: 29103-29112
Wang, QQ;  Zhou, SY;  Wei, W;  Yao, XJ(姚小军);  Liu, HX;  Hu, ZD
View/Download:2/0
 
Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 卷号: 16, 期号: 44, 页码: 24332-24338
Bai, QF;  Zhang, Y;  Li, XM;  Chen, WB;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
View/Download:46/0
 
Ligand induced change of beta(2) adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 卷号: 16, 期号: 30, 页码: 15874-15885
Bai, QF;  Perez-Sanchez, H;  Zhang, Y;  Shao, YH;  Shi, DF;  Liu, HX(刘焕香);  Yao, XJ(姚小军)
  |  View/Download:189/1
 
Effects of the electric field on the properties of ZnO-graphene composites: a density functional theory study [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 卷号: 16, 期号: 8
Geng, W;  Zhao, XF;  Zan, WY;  Liu, HX;  Yao, XJ(姚小军)
  |  View/Download:41/0
 
Enhanced photocatalytic properties of titania-graphene nanocomposites: a density functional theory study [期刊论文]
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 卷号: 15, 期号: 16
Geng, W;  Liu, HX;  Yao, XJ(姚小军)
  |  View/Download:19/0
 

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