Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry.
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#internationalworkshop #genomics

International Virtual Workshop ennoscriptd on Computational Genomics for NGS data analysis: Concepts, Methods & Applications

Jointly organised by
- Delhi School of public Health, Institute of Eminence
- DBC I4 Center Deshbandhu College
- Hansraj College, North Campus
- Dr.M.G.R Educational & Research Institute University, India
- NyBerMan Bioinformatics Europe, Orleans, France
- Quanta Calculus Pvt Ltd, India

🗓 26-30th November 2022

👨‍💻Register now:
https://bit.ly/3WeHk0S

📚Check for more details in the flyer
https://drive.google.com/file/d/1rLL-xFH2zuEwrRGs6GuFeCnVIdnOb3jy/view?usp=share_link

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Channel @llbschool
Forum @letslearnbioinformatics
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Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules
Analysis and validation of a mass spectrometry (MS) experiment are usually performed by comparison to reference spectra. However, if references are missing, measured spectra cannot be properly matched. To close this gap, the Quantum Chemical Mass Spectrometry (QCxMS) program has been developed. It enables fully automatic calculations of electron ionization (EI) and positive ion collision-induced dissociation (CID) mass spectra of singly charged molecular ions. In this work, the extension to negative and multiple ion charge for the CID run mode is presented. QCxMS is now capable of calculating structures carrying any charge, without the need for pretabulated fragmentation pathways or machine learning of database spectra. Mass spectra of four single negatively charged and two multiple positively charged organic ions with molecular sizes from 12 to 92 atoms were computed and compared to reference spectra. The underlying Born–Oppenheimer molecular dynamics (MD) calculations were conducted using the semiempirical quantum mechanical GFN2-xTB method, while for some small molecules, ab initio DFT-based MD simulations were performed. Detailed insights into the fragmentation pathways were gained, and the effects of the computed charge assignments on the resulting spectrum are discussed. Especially for the negative ion mode, the influence of the deprotonation site to create the anion was found to be substantial. Doubly charged fragments could successfully be calculated fully automatically for the first time, while higher charged structures introduced severe assignment problems. Overall, this extension of the QCxMS program further enhances its applicability and underlines its value as a sophisticated toolkit for CID-based tandem MS structure elucidation.
https://pubs.acs.org/doi/10.1021/jasms.2c00209
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Forwarded from Henrique
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We are looking for students interested in a Ph.D. in computational organic chemistry! Come help us gain a better understanding of #bioorthogonal reactions. Interested students should contact me directly: https://www.dsvatunek.com/ .
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