Risultati della ricerca - Li, Youyong

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

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

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

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