Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2 von Zou, Rongfeng, Zhou, Yang, Wang, Yong, Kuang, Guanglin, Ågren, Hans, Wu, Junchen, Tu, Yaoquan

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Mechanistic insights into peptide and ligand binding of the ATAD2-bromodomain via atomistic simulations disclosing a role of induced fit and conformational selection von Zhou, Yang, Hussain, Muzammal, Kuang, Guanglin, Zhang, Jiancun, Tu, Yaoquan

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Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening von Hu, Guoping, Kuang, Guanglin, Xiao, Wen, Li, Weihua, Liu, Guixia, Tang, Yun

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Mechanistic Insight into the Binding Profile of DCVJ and α‑Synuclein Fibril Revealed by Multiscale Simulations von Kuang, Guanglin, Murugan, N. Arul, Ågren, Hans

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In silico studies of ASEM analogues targeting alpha 7-nAChR and experimental verification von Zhou, Yang, Kuang, Guanglin, Li, Junhao, Halldin, Christer, Nordberg, Agneta, Langstrom, Bengt, Tu, Yaoquan, Agren, Hans

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Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes von Zhou, Yang, Zou, Rongfeng, Kuang, Guanglin, Långström, Bengt, Halldin, Christer, Ågren, Hans, Tu, Yaoquan

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Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the alpha 7 nicotinic acetylcholine receptor von Kuang, Guanglin, Wang, Xu, Halldin, Christer, Nordberg, Agneta, Langstrom, Bengt, Aagren, Hans, Tu, Yaoquan

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Structural and functional characterization of the microtubule interacting and trafficking domains of two oomycete chitin synthases von Brown, Christian, Szpryngiel, Scarlett, Kuang, Guanglin, Srivastava, Vaibhav, Ye, Weihua, McKee, Lauren S., Tu, Yaoquan, Mäler, Lena, Bulone, Vincent

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Free Energy Profile for Penetration of Pittsburgh Compound‑B into the Amyloid β Fibril von Zou, Rongfeng, Kuang, Guanglin, Ågren, Hans, Nordberg, Agneta, Långström, Bengt, Tu, Yaoquan

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Discovery and structure–activity analysis of selective estrogen receptor modulators via similarity-based virtual screening von Shen, Jie, Jiang, Jing, Kuang, Guanglin, Tan, Chengfang, Liu, Guixia, Huang, Jin, Tang, Yun

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A High Affinity Red Fluorescence and Colorimetric Probe for Amyloid β Aggregates von Rajasekhar, K., Narayanaswamy, Nagarjun, Murugan, N. Arul, Kuang, Guanglin, Ågren, Hans, Govindaraju, T.

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Impact of tunneling parameters on disc cutter wear during rock breaking in transient conditions von Zou, Baoping, Chen, Yu, Bao, Yangjuan, Liu, Zhiping, Hu, Bo, Ma, Jingyuan, Kuang, Guanglin, Tang, Chunan, Sun, Honglei, Zaheer, Qasim, Long, Xu

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Mechanistic insights into peptide and ligand binding of the ATAD2-bromodomain via atomistic simulations disclosing a role of induced fit and conformational selectionElectronic supp... von Zhou, Yang, Hussain, Muzammal, Kuang, Guanglin, Zhang, Jiancun, Tu, Yaoquan

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Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P3 with the pleckstrin homology domain of an oomycete cellulose synthase von Kuang, Guanglin, Bulone, Vincent, Tu, Yaoquan

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Insights into the synergistic mechanism of target resistance: A case study of N. lugens RDL-GABA receptors and fipronil von Li, Ting, Zhou, Cong, Zheng, Nan, Yang, Hongbin, Kuang, Guanglin, Shao, Xusheng, Li, Zhong, Cheng, Jiagao

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Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1–42) Fibril by Molecular Docking and Molecular Dynamics Methods von Kuang, Guanglin, Murugan, N. Arul, Tu, Yaoquan, Nordberg, Agneta, Ågren, Hans

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Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P-3 with the pleckstrin homology domain of an oomycete cellulose synthase von Kuang, Guanglin, Bulone, Vincent, Tu, Yaoquan

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Computational Insight into the Binding Profile of the Second-Generation PET Tracer PI2620 with Tau Fibrils von Kuang, Guanglin, Murugan, N. Arul, Zhou, Yang, Nordberg, Agneta, Ågren, Hans

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Insight into the adsorption profiles of the Saprolegnia monoica chitin synthase MIT domain on POPA and POPC membranes by molecular dynamics simulation studies von Kuang, Guanglin, Liang, Lijun, Brown, Christian, Wang, Qi, Bulone, Vincent, Tu, Yaoquan

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A theoretical study on the molecular determinants of the affibody protein ZAβ3 bound to an amyloid β peptideElectronic supplementary information (ESI) available. See DOI: 10.1039/c... von Wang, Xu, Sun, Xianqiang, Kuang, Guanglin, Ågren, Hans, Tu, Yaoquan

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