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Nonequilibrium molecular dynamics for accelerated computation of ion–ion correlated conductivity beyond Nernst–Einstein limitation

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npj Computational Materials 2023年第1期9卷 1796-1803页

作者： Ryoma Sasaki Bo Gao taro hitosugi Yoshitaka Tateyama School of Materials and Chemical Technology Tokyo Institute of Technology2-12-1 OokayamaMeguroTokyo 152-8552Japan Center for Green Research on Energy and Environmental Materials National Institute for Material Science1-1 NamikiTsukubaIbaraki 305-0044Japan Department of Chemistry The University of Tokyo7-3-1 HongoBunkyoTokyo 113-0033Japan

Condensed matters with high ionic conductivities are crucial in various solid devices such as solid-state batteries. The conduction ischaracterized by the cooperative ionic motion associated with the high carrier density. However, the high cost of computingcorrelated ionic conductivities has forced almost all ab initio molecular dynamics (MD) to rely on the Nernst–Einstein dilute-solutionapproximation, which ignores the cross-correlation effect. Here we develop a chemical color-diffusion nonequilibrium MD (CCD-NEMD) method, which enables to calculate the correlated conductivities with fewer sampling steps than the conventional MD. ThisCCD-NEMD is demonstrated to well evaluate the conductivities in the representative solid electrolyte bulk Li10GeP2S12 andLi_(7)La_(3)Zr_(2)O_(12). We also applied CCD-NEMD to the grain boundary of Li_(7)La_(3)Zr_(2)O_(12) and demonstrated its applicability for calculatinginterfacial local conductivities, which is essential for investigating grain boundaries and composite electrolytes. CCD-NEMD canprovide further accurate understanding of ionics with ionic correlations and promote developing solid devices.

关键词： dynamics Nernst steps

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Enzymatic and metabolic regulation of lysine succinylation

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Genes & Diseases 2020年第2期7卷 166-171页

作者： Annapoorna Sreedhar Elizabeth K.Wiese taro hitosugi Department of Molecular Pharmacology and Experimental Therapeutics Mayo ClinicRochesterMNUSA Division of Oncology Research Mayo ClinicRochesterMNUSA

Lysine succinylation(Ksucc),defined as a transfer of a succinyl group to a lysine residue of a protein,is a newly identified protein post-translational modification^*** chemical modification is reversible,dynamic,and evolutionarily conserved^4 where it has been comprehensively studied in both bacterial and mammalian cells^*** proteins involved in the regulation of various cellular and biological processes have been shown to be heavily succinylated^*** clinical data provides evidence that dysregulation of Ksucc is correlated with the development of several diseases,including cardiovascular diseases and cancer^***,an in-depth understanding of Ksucc and its regulation is important not only for understanding its physiological function but also for developing drug therapies and targeted agents for these *** this review,we highlight some of the recent advances in understanding the role of Ksucc and desuccinylation under physiological and pathological conditions.

关键词： Lysine succinylation Metabolism Post-translational modification SIRT5 Succinyl-CoA

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