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#HighlightOfTheWeek Intramolecular proton transfer in glycine obtained using enhanced-sampling molecular dynamics simulations and deep learning potentials. #compchem

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JCIM & JCTC Journals

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11,422 просмотров • 2 лет назад •via X (Twitter)

Наука и технологииОбразование#HighlightOfTheWeek#compchem
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Фото профиля Pengchao Zhang
Pengchao Zhang2 лет назад

Intermolecular proton transfers in solvated glycine involving a contact anionic-glycine-hydronium ion pair.

Фото профиля Pengchao Zhang
Pengchao Zhang2 лет назад

It is an example showcasing the use of methods like ABACUS+DeePKS, DeePMD, OPES, and Voronoi CVs to accelerate the exploration of reactions.

Фото профиля Dr. Himansu Biswal
Dr. Himansu Biswal2 лет назад

Very interesting

Фото профиля Pengchao Zhang
Pengchao Zhang2 лет назад

Intermolecular proton transfer of solvated glycine involving separate cationic-glycine-hydroxide ion pair.

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