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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

10,340 subscribers

11,412 views • 2 years ago •via X (Twitter)

Science & Technology Education #HighlightOfTheWeek #compchem

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4 Comments

Pengchao Zhang2 years ago

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

Pengchao Zhang2 years ago

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 Biswal2 years ago

Very interesting

Pengchao Zhang2 years ago

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

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