A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation von Zhang, Wenying, Sang, Jian, Cheng, Jie, Ge, Siyu, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

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Atomic Mechanisms of Transthyretin Tetramer Dissociation Studied by Molecular Dynamics Simulations von Zhou, Shuangyan, Zou, Huizhen, Wang, Yu, Lo, Glenn V., Yuan, Shuai

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Conventional Molecular Dynamics and Metadynamics Simulation Studies of the Binding and Unbinding Mechanism of TTR Stabilizers AG10 and Tafamidis von Zhou, Shuangyan, Ge, Siyu, Zhang, Wenying, Zhang, Qiyuan, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

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Modeling the syn -cycle in the light activated opening of the channelrhodopsin-2 ion channel von Xin, Qi, Cheng, Jie, Wang, Hongwei, Zhang, Wenying, Lu, Hong, Zhou, Junpeng, Lo, Glenn V, Dou, Yusheng, Yuan, Shuai

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Mesoscale Simulation to Study Constitutive Properties of TATB/F2314 PBX von Ge, Siyu, Zhang, Wenying, Sang, Jian, Yuan, Shuai, Lo, Glenn V., Dou, Yusheng

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The effect on ion channel of different protonation states of E90 in channelrhodopsin-2: a molecular dynamics simulation von Cheng, Jie, Zhang, Wenying, Zhou, Shuangyan, Ran, Xu, Shang, Yiwen, Lo, Glenn V, Dou, Yusheng, Yuan, Shuai

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Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation von Dou, Yusheng, Yuan, Shuai, Zhao, Jie, Shu, Kunxian, Lo, Glenn V.

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Competing Deactivation Channels for Excited π-Stacked Cytosines von Dou, Yusheng, Zhang, Wenying, Wang, Gang, Hong, Huiling, Yuan, Shuai, Lo, Glenn V.

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Detailed Mechanism for Photoinduced Cytosine Dimerization: A Semiclassical Dynamics Simulation von Yuan, Shuai, Zhang, Wenying, Liu, Lihong, Dou, Yusheng, Fang, Weihai, Lo, Glenn V

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Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene von Lo, Glenn V., Wu, Weifeng, Zhang, Wenying, Wang, Gang, Hong, Huiling, Yuan, Shuai, Dou, Yusheng

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Molecular Dynamics Simulation of Transmembrane Transport of Chloride Ions in Mutants of Channelrhodopsin von Zhang, Wenying, Yang, Ting, Zhou, Shuangyan, Cheng, Jie, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

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Material Point Method Simulation of the Equation of State of Polymer-Bonded Explosive under Impact Loading at Mesoscale von Ge, Siyu, Zhang, Wenying, Sang, Jian, Yuan, Shuai, Lo, Glenn V., Dou, Yusheng

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Exploration of the Misfolding Mechanism of Transthyretin Monomer: Insights from Hybrid-Resolution Simulations and Markov State Model Analysis von Zhou, Shuangyan, Cheng, Jie, Yang, Ting, Ma, Mingyue, Zhang, Wenying, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

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The Mechanism of Channel Opening of Anion Channelrhodopsin GtACR1: A Molecular Dynamics Simulation von Liu, Chunyan, Xin, Qi, Qin, Cai, Jiang, Maorui, Lo, Glenn V., Dou, Yusheng, Yuan, Shuai

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Thymine dimer splitting in the T<>T-G trinucleotide model system: A semiclassical dynamics and TD-DFT study von Yuan, Shuai, Shen, Zhi, Zhang, Wenying, Dou, Yusheng, Lo, Glenn V.

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Thymine dimer splitting in the TT-G trinucleotide model system: a semiclassical dynamics and TD-DFT study von Yuan, Shuai, Shen, Zhi, Zhang, Wenying, Dou, Yusheng, Lo, Glenn V

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Dynamics of laser-excited stacked adenines: Semiclassical simulations von Dou, Yusheng, Liu, Zhicheng, Yuan, Shuai, Zhang, Wenying, Tang, Hong, Zhao, Jiashe, Fang, Weihai, Lo, Glenn V.

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An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP von Bai, Mingze, Sun, Shixin, Tang, Hong, Dou, Yusheng, Lo, Glenn V.

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Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation von Li, Hongjian, Sun, Shixin, Tang, Hong, Dou, Yusheng, Lo, Glenn V.

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Effect of CCC bond bending vibration on the photodissociation of cyclobutane von Dou, Yusheng, Lei, Yibo, Wen, Zhenyi, Wang, Yubin, Lo, Glenn V., Allen, Roland E.

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