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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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Bilim & TeknolojiEğitim#HighlightOfTheWeek#compchem
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Pengchao Zhang profil fotoğrafı
Pengchao Zhang2 yıl önce

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

Pengchao Zhang profil fotoğrafı
Pengchao Zhang2 yıl önce

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 profil fotoğrafı
Dr. Himansu Biswal2 yıl önce

Very interesting

Pengchao Zhang profil fotoğrafı
Pengchao Zhang2 yıl önce

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

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