Search Results - "Li, Youyong"

Promises of Main Group Metal–Based Nanostructured Materials for Electrochemical CO2 Reduction to Formate by Han, Na, Ding, Pan, He, Le, Li, Youyong, Li, Yanguang

“…Selective CO2 reduction to formic acid or formate is the most technologically and economically viable approach to realize electrochemical CO2 valorization…”
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Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations by Hou, Tingjun, Wang, Junmei, Li, Youyong, Wang, Wei

“…The Molecular Mechanics/Poisson−Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding…”
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Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set by Sun, Huiyong, Li, Youyong, Tian, Sheng, Xu, Lei, Hou, Tingjun

“…By using different evaluation strategies, we systemically evaluated the performance of Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and…”
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Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking by Hou, Tingjun, Wang, Junmei, Li, Youyong, Wang, Wei

“…In molecular docking, it is challenging to develop a scoring function that is accurate to conduct high-throughput screenings. Most scoring functions…”
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Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models by Xu, Lei, Sun, Huiyong, Li, Youyong, Wang, Junmei, Hou, Tingjun

“…Here, we systematically investigated how the force fields and the partial charge models for ligands affect the ranking performance of the binding free energies…”
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Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking by Chen, Fu, Liu, Hui, Sun, Huiyong, Pan, Peichen, Li, Youyong, Li, Dan, Hou, Tingjun

“…Understanding protein-protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with…”
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Porous Ni5P4 as a promising cocatalyst for boosting the photocatalytic hydrogen evolution reaction performance by Liu, Xin, Zhao, Yunxuan, Yang, Xiaofei, Liu, Qinqin, Yu, Xiaohui, Li, Youyong, Tang, Hua, Zhang, Tierui

“…[Display omitted] •Porous and carnation-like Ni5P4 was synthesized using phosphorization process.•Ni5P4 was used as cocatalyst to construct a Schottky-junction…”
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Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power by Wang, Zhe, Sun, Huiyong, Yao, Xiaojun, Li, Dan, Xu, Lei, Li, Youyong, Tian, Sheng, Hou, Tingjun

“…As one of the most popular computational approaches in modern structure-based drug design, molecular docking can be used not only to identify the correct…”
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Two-Dimensional MnO2 as a Better Cathode Material for Lithium Ion Batteries by Deng, Shuo, Wang, Lu, Hou, Tingjun, Li, Youyong

“…On the basis of first-principles calculations, we have systematically studied the adsorption and diffusion of Li ions on monolayer MnO2 and compared with other…”
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Polyamide nanofiltration membrane with highly uniform sub-nanometre pores for sub-1 Å precision separation by Liang, Yuanzhe, Zhu, Yuzhang, Liu, Cheng, Lee, Kueir-Rarn, Hung, Wei-Song, Wang, Zhenyi, Li, Youyong, Elimelech, Menachem, Jin, Jian, Lin, Shihong

“…Separating molecules or ions with sub-Angstrom scale precision is important but technically challenging. Achieving such a precise separation using membranes…”
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g‐C3N4 Loading Black Phosphorus Quantum Dot for Efficient and Stable Photocatalytic H2 Generation under Visible Light by Kong, Lingqiao, Ji, Yujin, Dang, Zhenzhen, Yan, Junqing, Li, Ping, Li, Youyong, Liu, Shengzhong (Frank)

“…Black phosphorus (BP) is an interesting two‐dimensional material with low‐cost and abundant metal‐free properties and is used as one cocatalyst for…”
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Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting by Ji, Yujin, Yang, Mingye, Lin, Haiping, Hou, Tingjun, Wang, Lu, Li, Youyong, Lee, Shuit-Tong

“…The Janus structures of transition metal dichalcogenides with an intrinsic dipole have been proposed as efficient photocatalysts for water splitting, and…”
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Fully Tensile Strained Pd3Pb/Pd Tetragonal Nanosheets Enhance Oxygen Reduction Catalysis by Tang, Chongyang, Zhang, Nan, Ji, Yujin, Shao, Qi, Li, Youyong, Xiao, Xiangheng, Huang, Xiaoqing

“…While surface strain engineering in shaped and bimetallic nanostructures offers additional variables for manoeuvring the catalysis, manipulating isotropic…”
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Single atom tungsten doped ultrathin α-Ni(OH)2 for enhanced electrocatalytic water oxidation by Yan, Junqing, Kong, Lingqiao, Ji, Yujin, White, Jai, Li, Youyong, Zhang, Jing, An, Pengfei, Liu, Shengzhong, Lee, Shuit-Tong, Ma, Tianyi

“…Electrocatalytic water oxidation is a rate-determining step in the water splitting reaction. Here, we report one single atom W 6+ doped Ni(OH) 2 nanosheet…”
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Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK) by Kong, Xiaotian, Pan, Peichen, Sun, Huiyong, Xia, Hongguang, Wang, Xuwen, Li, Youyong, Hou, Tingjun

“…As a receptor tyrosine kinase of insulin receptor (IR) subfamily, anaplastic lymphoma kinase (ALK) has been validated to play important roles in various…”
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Unveiling the origin of boosted photocatalytic hydrogen evolution in simultaneously (S, P, O)-Codoped and exfoliated ultrathin g-C3N4 nanosheets by Liu, Qinqin, Shen, Jiyou, Yu, Xiaohui, Yang, Xiaofei, Liu, Wei, Yang, Juan, Tang, Hua, Xu, Hui, Li, Huaming, Li, Youyong, Xu, Jingsan

“…[Display omitted] •S,P,O-codoped ultrathin 2D g-C3N4 nanosheets were successfully fabricated.•The 2D g-C3N4 photocatalyst demonstrates highly improved HER…”
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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 by Hou, Tingjun, Li, Nan, Li, Youyong, Wang, Wei

“…Determination of the binding specificity of SH3 domain, a peptide recognition module (PRM), is important to understand their biological functions and…”
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A rhodium/silicon co-electrocatalyst design concept to surpass platinum hydrogen evolution activity at high overpotentials by Zhu, Lili, Lin, Haiping, Li, Youyong, Liao, Fan, Lifshitz, Yeshayahu, Sheng, Minqi, Lee, Shuit-Tong, Shao, Mingwang

“…Currently, platinum-based electrocatalysts show the best performance for hydrogen evolution. All hydrogen evolution reaction catalysts should however obey…”
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Pyridinic-N-Dominated Doped Defective Graphene as a Superior Oxygen Electrocatalyst for Ultrahigh-Energy-Density Zn–Air Batteries by Wang, Qichen, Ji, Yujin, Lei, Yongpeng, Wang, Yaobing, Wang, Yingde, Li, Youyong, Wang, Shuangyin

“…Identification of catalytic sites for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in carbon materials remains a great challenge. Here,…”
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Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring by Sun, Huiyong, Li, Youyong, Shen, Mingyun, Tian, Sheng, Xu, Lei, Pan, Peichen, Guan, Yan, Hou, Tingjun

“…With the rapid development of computational techniques and hardware, more rigorous and precise theoretical models have been used to predict the binding…”
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