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3 results in Keywords: chemical calculations

Theoretical and Computational Chemistry

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

Johannes Gorges, Stefan Grimme

Version 1 posted 23 January 2025

207

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Biological and Medicinal Chemistry

Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β

David Reilley, Zaher Arraf, Anastassia N. Alexandrova

Version 1 posted 24 May 2021

208

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Theoretical and Computational Chemistry

Mechanistic Insights into Nitrile and Alkyne Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ashim Nandi, Mojgan Asadi, Aoxuan Zhang, Zhen T. Chu, Arieh Warshel

Version 2 posted 27 September 2024

394

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