Resultados da busca - Li, Youyong

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

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Prediction of peptides binding to the PKA RIIα subunit using a hierarchical strategy por 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 por 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 por 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 por 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 por Feng, Jie, Wang, Hongshuai, Rujisamphan, Nopporn, Li, Youyong

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New Ti-decorated B(40) fullerene as a promising hydrogen storage material por 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 por 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 por 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 por 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 por 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 por 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 por 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... por 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 por 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 por 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 por 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... por 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 por 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 por Feng, Yonggang, Shao, Qi, Ji, Yujin, Cui, Xiaoneng, Li, Youyong, Zhu, Xing, Huang, Xiaoqing

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