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

JCIM & JCTC Journals

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11,412 次观看 • 2 年前 •via X (Twitter)

科学技术教育 #HighlightOfTheWeek #compchem

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Pengchao Zhang 的头像

Pengchao Zhang2 年前

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

Pengchao Zhang 的头像

Pengchao Zhang2 年前

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

Dr. Himansu Biswal 的头像

Dr. Himansu Biswal2 年前

Very interesting

Pengchao Zhang 的头像

Pengchao Zhang2 年前

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

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