検索結果 - Li, Youyong

Responsive Guest Encapsulation of Dynamic Conjugated Microporous Polymers 著者: Xu, Lai, Li, Youyong

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Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy 著者: Hou, Tingjun, Li, Youyong, Wang, Wei

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Assessing the performance of the MM/PBSA and MM/GBSA methods: I. The accuracy of binding free energy calculations based on molecular dynamics simulations 著者: Hou, Tingjun, Wang, Junmei, Li, Youyong, Wang, Wei

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Assessing the performance of the MM/PBSA and MM/GBSA methods: II. The accuracy of ranking poses generated from docking 著者: Hou, Tingjun, Wang, Junmei, Li, Youyong, Wang, Wei

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Characterization of Domain–Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein–Protein Interaction Network in Yeast by Generic Structure-Based Models 著者: Hou, Tingjun, Li, Nan, Li, Youyong, Wang, Wei

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Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors 著者: Feng, Jie, Wang, Hongshuai, Rujisamphan, Nopporn, Li, Youyong

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New Ti-decorated B(40) fullerene as a promising hydrogen storage material 著者: Dong, Huilong, Hou, Tingjun, Lee, Shuit-Tong, Li, Youyong

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P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape 著者: Sun, Huiyong, Li, Youyong, Tian, Sheng, Wang, Junmei, Hou, Tingjun

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The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations 著者: Sun, Xiaotian, Feng, Zhiwei, Zhang, Liling, Hou, Tingjun, Li, Youyong

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Design of Boron Doped C(2)N-C(3)N Coplanar Conjugated Heterostructure for Efficient HER Electrocatalysis 著者: Xu, Weiwei, Chen, Chongyang, Tang, Chao, Li, Youyong, Xu, Lai

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Origin of the catalytic activity of phosphorus doped MoS(2) for oxygen reduction reaction (ORR) in alkaline solution: a theoretical study 著者: Liu, Cheng, Dong, Huilong, Ji, Yujin, Hou, Tingjun, Li, Youyong

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Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations 著者: Yu, Yi, Sun, Huiyong, Hou, Tingjun, Wang, Suidong, Li, Youyong

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Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors 著者: Kim, Soo-Kyung, Li, Youyong, Abrol, Ravinder, Heo, Jiyoung, Goddard, William A.

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Prediction of the 3D structure for the rat urotensin II receptor and comparison of the antagonist binding sites and binding selectivity between human and rat from atomistic simulat... 著者: Kim, Soo-Kyung, Li, Youyong, Park, Changmoon, Abrol, Ravinder, Goddard, William A.

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A rule-based algorithm for automatic bond type perception 著者: Zhang, Qian, Zhang, Wei, Li, Youyong, Wang, Junmei, Zhang, Liling, Hou, Tingjun

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MORT: a powerful foundational library for computational biology and CADD 著者: Zhang, Qian, Zhang, Wei, Li, Youyong, Wang, Junmei, Zhang, Jian, Hou, Tingjun

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ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage 著者: Wang, Sichao, Li, Youyong, Wang, Junmei, Chen, Lei, Zhang, Liling, Yu, Huidong, Hou, Tingjun

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Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese me... 著者: Shen, Mingyun, Tian, Sheng, Li, Youyong, Li, Qian, Xu, Xiaojie, Wang, Junmei, Hou, Tingjun

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Platelet Aggregation Pathway Network-Based Approach for Evaluating Compounds Efficacy 著者: Gu, Jiangyong, Li, Qian, Chen, Lirong, Li, Youyong, Hou, Tingjun, Yuan, Gu, Xu, Xiaojie

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Surface-modulated palladium-nickel icosahedra as high-performance non-platinum oxygen reduction electrocatalysts 著者: Feng, Yonggang, Shao, Qi, Ji, Yujin, Cui, Xiaoneng, Li, Youyong, Zhu, Xing, Huang, Xiaoqing

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