Enhanced sampling in molecular dynamics von Yang, Yi Isaac, Shao, Qiang, Zhang, Jun, Yang, Lijiang, Gao, Yi Qin

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Deep reinforcement learning of transition states von Zhang, Jun, Lei, Yao-Kun, Zhang, Zhen, Han, Xu, Li, Maodong, Yang, Lijiang, Yang, Yi Isaac, Gao, Yi Qin

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Probing Allostery Through DNA von Kim, Sangjin, Broströmer, Erik, Xing, Dong, Jin, Jianshi, Chong, Shasha, Ge, Hao, Wang, Siyuan, Gu, Chan, Yang, Lijiang, Gao, Yi Qin, Su, Xiao-dong, Sun, Yujie, Xie, X. Sunney

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Dynamics of spontaneous flipping of a mismatched base in DNA duplex von Yin, Yandong, Yang, Lijiang, Zheng, Guanqun, Gu, Chan, Yi, Chengqi, He, Chuan, Gao, Yi Qin, Zhao, Xin Sheng

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Structure of water confined between two parallel graphene plates von Cai, Xiaoxia, Xie, Wen Jun, Yang, Ying, Long, Zhuoran, Zhang, Jun, Qiao, Zhuoran, Yang, Lijiang, Gao, Yi Qin

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Effects of Cosolvents on the Hydration of Carbon Nanotubes von Yang, Lijiang, Gao, Yi Qin

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Dynamics and Kinetics Study of “In-Water” Chemical Reactions by Enhanced Sampling of Reactive Trajectories von Zhang, Jun, Yang, Y. Isaac, Yang, Lijiang, Gao, Yi Qin

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A selective integrated tempering method von Yang, Lijiang, Qin Gao, Yi

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On the Structure of Water at the Aqueous/Air Interface von Fan, Yubo, Chen, Xin, Yang, Lijiang, Cremer, Paul S, Gao, Yi Qin

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Stable Salt–Water Cluster Structures Reflect the Delicate Competition between Ion–Water and Water–Water Interactions von Liu, Cheng-Wen, Wang, Feng, Yang, Lijiang, Li, Xin-Zheng, Zheng, Wei-Jun, Gao, Yi Qin

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The sequence preference of DNA methylation variation in mammalians von Zhang, Ling, Gu, Chan, Yang, Lijiang, Tang, Fuchou, Gao, Yi Qin

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From protein denaturant to protectant: Comparative molecular dynamics study of alcohol/protein interactions von Shao, Qiang, Fan, Yubo, Yang, Lijiang, Qin Gao, Yi

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New-Generation Amber United-Atom Force Field von Yang, Lijiang, Tan, Chun-hu, Hsieh, Meng-Juei, Wang, Junmei, Duan, Yong, Cieplak, Piotr, Caldwell, James, Kollman, Peter A, Luo, Ray

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Single-Molecule Detection Reveals Knot Sliding in TrmD Denaturation von Wang, Peng, Yang, Lijiang, Liu, Pengcheng, Gao, Yi Qin, Zhao, Xin Sheng

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On the molecular mechanism of ion specific Hofmeister series von Xie, WenJun, Liu, ChengWen, Yang, LiJiang, Gao, YiQin

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The role of A20 in the pathogenesis of lymphocytic malignancy von Zhang, Fan, Yang, Lijiang, Li, Yangqiu

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Modeling the Thermal Unfolding 2DIR Spectra of a β‑Hairpin Peptide Based on the Implicit Solvent MD Simulation von Wu, Tianmin, Yang, Lijiang, Zhang, Ruiting, Shao, Qiang, Zhuang, Wei

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Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories von Zhang, Jun, Zhang, Zhen, Yang, Yi Isaac, Liu, Sirui, Yang, Lijiang, Gao, Yi Qin

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High-level carbapenem resistance in a Citrobacter freundii clinical isolate is due to a combination of KPC-2 production and decreased porin expression von Zhang, Rong, Yang, Lijiang, Cai, Jia Chang, Zhou, Hong Wei, Chen, Gong-Xiang

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An Approximate Method in Using Molecular Mechanics Simulations To Study Slow Protein Conformational Changes von Yang, Lijiang, Gao, Yi Qin

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