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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 Aufrufe • vor 2 Jahren •via X (Twitter)

Wissenschaft & Technologie Bildung #HighlightOfTheWeek #compchem

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4 Kommentare

Profilbild von Pengchao Zhang

Pengchao Zhangvor 2 Jahren

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

Profilbild von Pengchao Zhang

Pengchao Zhangvor 2 Jahren

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

Profilbild von Dr. Himansu Biswal

Dr. Himansu Biswalvor 2 Jahren

Very interesting

Profilbild von Pengchao Zhang

Pengchao Zhangvor 2 Jahren

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

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