Search Results - "Qiu, Yunrui"

General synthesis of single-atom catalysts with high metal loading using graphene quantum dots by Xia, Chuan, Qiu, Yunrui, Xia, Yang, Zhu, Peng, King, Graham, Zhang, Xiao, Wu, Zhenyu, Kim, Jung Yoon (Timothy), Cullen, David A., Zheng, Dongxing, Li, Peng, Shakouri, Mohsen, Heredia, Emilio, Cui, Peixin, Alshareef, Husam N., Hu, Yongfeng, Wang, Haotian

“…Transition-metal single-atom catalysts present extraordinary activity per metal atomic site, but suffer from low metal-atom densities (typically less than 5…”
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Surface Plasmon Enabling Nitrogen Fixation in Pure Water through a Dissociative Mechanism under Mild Conditions by Hu, Canyu, Chen, Xing, Jin, Jianbo, Han, Yong, Chen, Shuangming, Ju, Huanxin, Cai, Jun, Qiu, Yunrui, Gao, Chao, Wang, Chengming, Qi, Zeming, Long, Ran, Song, Li, Liu, Zhi, Xiong, Yujie

“…Nitrogen fixation in a simulated natural environment (i.e., near ambient pressure, room temperature, pure water, and incident light) would provide a desirable…”
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Tutorial on how to build non-Markovian dynamic models from molecular dynamics simulations for studying protein conformational changes by Wu, Yue, Cao, Siqin, Qiu, Yunrui, Huang, Xuhui

“…Protein conformational changes play crucial roles in their biological functions. In recent years, the Markov State Model (MSM) constructed from extensive…”
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Integrative generalized master equation: A method to study long-timescale biomolecular dynamics via the integrals of memory kernels by Cao, Siqin, Qiu, Yunrui, Kalin, Michael L, Huang, Xuhui

“…The generalized master equation (GME) provides a powerful approach to study biomolecular dynamics via non-Markovian dynamic models built from molecular…”
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Disease mutations and phosphorylation alter the allosteric pathways involved in autoinhibition of protein phosphatase 2A by Konovalov, Kirill A, Wu, Cheng-Guo, Qiu, Yunrui, Balakrishnan, Vijaya Kumar, Parihar, Pankaj Singh, O'Connor, Michael S, Xing, Yongna, Huang, Xuhui

“…Mutations in protein phosphatase 2A (PP2A) are connected to intellectual disability and cancer. It has been hypothesized that these mutations might disrupt the…”
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Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design by Qiu, Yunrui, Wiewiora, Rafal P., Izaguirre, Jesus A., Xu, Huafeng, Sherman, Woody, Tang, Weiping, Huang, Xuhui

“…Targeted protein degradation (TPD) is emerging as a promising therapeutic approach for cancer and other diseases, with an increasing number of programs…”
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Modeling Dynamics of Multi-Body Systems via Machine Learning and Non-Markovian Approaches by Qiu, Yunrui

“…Multi-body systems are widely prevalent in chemistry, biology, and material sciences. Their complex energy landscapes, heterogeneous dynamics across different…”
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Information Bottleneck Approach for Markov Model Construction by Wang, Dedi, Qiu, Yunrui, Beyerle, Eric R., Huang, Xuhui, Tiwary, Pratyush

“…Markov state models (MSMs) have proven valuable in studying the dynamics of protein conformational changes via statistical analysis of molecular dynamics…”
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An Efficient Path Classification Algorithm Based on Variational Autoencoder to Identify Metastable Path Channels for Complex Conformational Changes by Qiu, Yunrui, O’Connor, Michael S., Xue, Mingyi, Liu, Bojun, Huang, Xuhui

“…Conformational changes (i.e., dynamic transitions between pairs of conformational states) play important roles in many chemical and biological processes…”
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An Efficient Path Classification Algorithm Based on Variational Auto-Encoder to Identify Metastable Path Channels for Complex Conformational Changes by Qiu, Yunrui, O’Connor, Michael S., Xue, Mingyi, Liu, Bojun, Huang, Xuhui

“…Conformational changes (i.e., dynamic transitions between pairs of conformational states) play important roles in many chemical and biological processes…”
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The Ion-Dipole Correction of the 3DRISM Solvation Model to Accurately Compute Water Distributions around Negatively Charged Biomolecules by Cao, Siqin, Qiu, Yunrui, Unarta, Ilona C., Goonetilleke, Eshani C., Huang, Xuhui

“…The 3D reference interaction site model (3DRISM) provides an efficient grid-based solvation model to compute the structural and thermodynamic properties of…”
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Efficient photoelectrochemical CO2 conversion for selective acetic acid production by Wang, Xiaonong, Gao, Chao, Low, Jingxiang, Mao, Keke, Duan, Delong, Chen, Shuangming, Ye, Run, Qiu, Yunrui, Ma, Jun, Zheng, Xusheng, Long, Ran, Wu, Xiaojun, Song, Li, Zhu, Junfa, Xiong, Yujie

“…[Display omitted] Amidst the development of photoelectrochemical (PEC) CO2 conversion toward practical application, the production of high-value chemicals…”
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Coarse-graining conformational dynamics with multi-dimensional generalized Langevin equation: how, when, and why by Xie, Pinchen, Qiu, Yunrui, E, Weinan

“…A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained…”
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Unsupervised machine learning for supercooled liquids by Qiu, Yunrui, Jang, Inhyuk, Huang, Xuhui, Yethiraj, Arun

“…Unraveling the relation between structural information and the dynamic properties of supercooled liquids is one of the grand challenges of physics. Dynamic…”
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An Information Bottleneck Approach for Markov Model Construction by Wang, Dedi, Qiu, Yunrui, Beyerle, Eric, Huang, Xuhui, Tiwary, Pratyush

“…Markov state models (MSMs) are valuable for studying dynamics of protein conformational changes via statistical analysis of molecular dynamics (MD)…”
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