Search Results - "Lo, Glenn V"

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

“…Material Point Method (MPM) mesoscale simulation was used to study the constitutive relation of a polymer bonded explosive (PBX) consisting of…”
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A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation by Zhang, Wenying, Sang, Jian, Cheng, Jie, Ge, Siyu, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

“…A deactivation channel for laser-excited 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) was studied by semiclassical dynamics. Results indicate that the excited…”
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Atomic Mechanisms of Transthyretin Tetramer Dissociation Studied by Molecular Dynamics Simulations by Zhou, Shuangyan, Zou, Huizhen, Wang, Yu, Lo, Glenn V., Yuan, Shuai

“…The dissociation of the transthyretin (TTR) tetramer into a monomer is closely related to various TTR amyloidoses in humans. While the tetramer dissociation…”
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Bonded exciplex formation from stacked thymine and adenine: semiclassical simulations by Dou, Yusheng, Yuan, Shuai, Zhang, Wenying, Tang, Hong, Lo, Glenn V.

“…The nonradiative decay of a π-stacked adenine and thymine, following excitation of thymine by an ultrafast laser pulse, was studied by semiclassical dynamics…”
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Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation by Dou, Yusheng, Yuan, Shuai, Zhao, Jie, Shu, Kunxian, Lo, Glenn V.

“…The response to ultrashort laser pulses of two stacked benzene molecules has been studied by semiclassical dynamics simulation; two typical pathways were found…”
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Competing Deactivation Channels for Excited π-Stacked Cytosines by Dou, Yusheng, Zhang, Wenying, Wang, Gang, Hong, Huiling, Yuan, Shuai, Lo, Glenn V.

“…The deactivation of π-stacked cytosine molecules following excitation by ultrashort laser pulses was studied using semiclassical dynamics simulations. Another…”
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Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene by Lo, Glenn V., Wu, Weifeng, Zhang, Wenying, Wang, Gang, Hong, Huiling, Yuan, Shuai, Dou, Yusheng

“…The [2 + 2] photocycloaddition reaction of benzene and ethylene was investigated by semiclassical dynamics simulation and complete active space self-consistent…”
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Modeling the syn -cycle in the light activated opening of the channelrhodopsin-2 ion channel by Xin, Qi, Cheng, Jie, Wang, Hongwei, Zhang, Wenying, Lu, Hong, Zhou, Junpeng, Lo, Glenn V, Dou, Yusheng, Yuan, Shuai

“…The ion channel of channelrhodopsin-2 (ChR2) is activated by absorbing light. The light stimulates retinal to isomerize to start the photocycle. There are two…”
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The effect on ion channel of different protonation states of E90 in channelrhodopsin-2: a molecular dynamics simulation by Cheng, Jie, Zhang, Wenying, Zhou, Shuangyan, Ran, Xu, Shang, Yiwen, Lo, Glenn V, Dou, Yusheng, Yuan, Shuai

“…Channelrhodopsin-2 (ChR2) is a cationic channel protein that has been extensively studied in optogenetics. The ion channel is opened via a series of proton…”
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Conventional Molecular Dynamics and Metadynamics Simulation Studies of the Binding and Unbinding Mechanism of TTR Stabilizers AG10 and Tafamidis by Zhou, Shuangyan, Ge, Siyu, Zhang, Wenying, Zhang, Qiyuan, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

“…Amyloid transthyretin (ATTR) amyloidosis is a widespread and fatal systemic amyloidosis characterized by the misfolding and amyloid aggregation of…”
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Detailed Mechanism for Photoinduced Cytosine Dimerization: A Semiclassical Dynamics Simulation by Yuan, Shuai, Zhang, Wenying, Liu, Lihong, Dou, Yusheng, Fang, Weihai, Lo, Glenn V

“…Semiclassical dynamics simulation is used to study dimerization of two stacked cytosine molecules following excitation by ultrashort laser pulses (25 fs fwhm,…”
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Molecular Dynamics Simulation of Transmembrane Transport of Chloride Ions in Mutants of Channelrhodopsin by Zhang, Wenying, Yang, Ting, Zhou, Shuangyan, Cheng, Jie, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

“…Channelrhodopsins (ChRs) are light-gated transmembrane cation channels which are widely used for optogenetic technology. Replacing glutamate located at the…”
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Exploration of the Misfolding Mechanism of Transthyretin Monomer: Insights from Hybrid-Resolution Simulations and Markov State Model Analysis by Zhou, Shuangyan, Cheng, Jie, Yang, Ting, Ma, Mingyue, Zhang, Wenying, Yuan, Shuai, Lo, Glenn V, Dou, Yusheng

“…Misfolding and aggregation of transthyretin (TTR) is widely known to be responsible for a progressive systemic disorder called amyloid transthyretin (ATTR)…”
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Thymine dimer splitting in the TT-G trinucleotide model system: a semiclassical dynamics and TD-DFT study by Yuan, Shuai, Shen, Zhi, Zhang, Wenying, Dou, Yusheng, Lo, Glenn V

“…The mechanism leading to bond cleavage of a thymine-thymine cyclobutane dimer (TT) in a model system consisting of the dimer flanked by guanine trinucleotide…”
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Thymine dimer splitting in the T<>T-G trinucleotide model system: A semiclassical dynamics and TD-DFT study by Yuan, Shuai, Shen, Zhi, Zhang, Wenying, Dou, Yusheng, Lo, Glenn V.

“…The mechanism leading to bond cleavage of a thymine–thymine cyclobutane dimer (T<>T) in a model system consisting of the dimer flanked by guanine trinucleotide…”
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Dynamics of laser-excited stacked adenines: Semiclassical simulations by Dou, Yusheng, Liu, Zhicheng, Yuan, Shuai, Zhang, Wenying, Tang, Hong, Zhao, Jiashe, Fang, Weihai, Lo, Glenn V.

“…The nonradiative decay of a π-stacked pair of adenine molecules, following laser excitation, was studied by semiclassical dynamics simulations. Two…”
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An SPMD-Like Algorithm for Parallelizing Molecular Dynamics Using OpenMP by Bai, Mingze, Sun, Shixin, Tang, Hong, Dou, Yusheng, Lo, Glenn V.

“…The efficiency and scalability of early efforts to parallelize molecular dynamics calculations on shared-memory systems using OpenMP have been limited by…”
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A semiclassical dynamics study of the photoisomerization of methyl-substituted azobenzene by Yuan, Shuai, Wu, Weifeng, Wei, Zhaolin, Shu, Kunxian, Tang, Hong, Dou, Yusheng, Lo, Glenn V.

“…A semiclassical dynamics simulation study is reported for a trans-cis photoisomerization cycle of four azo compounds, including azobenzene, 2-methylazobenzene,…”
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Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation by Li, Hongjian, Sun, Shixin, Tang, Hong, Dou, Yusheng, Lo, Glenn V.

“…A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor…”
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Effect of CCC bond bending vibration on the photodissociation of cyclobutane by Dou, Yusheng, Lei, Yibo, Wen, Zhenyi, Wang, Yubin, Lo, Glenn V., Allen, Roland E.

“…The effect of CCC bond bending on the photodissociation of cyclobutane to form two ethylene molecules was investigated by performing semiclassical…”
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