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Mechanism of the Masamune-Bergman reaction. Part 2: a possible 3D Model for Calicheamicin revealing the non-covalent-interactions (NCI) present.

Monday, August 26th, 2024

Posted in Interesting chemistry | No Comments »

First came Molnupiravir – now there is Paxlovid as a SARS-CoV-2 protease inhibitor. An NCI analysis of the ligand.

Saturday, November 13th, 2021

Posted in Chemical IT, crystal_structure_mining, General, Interesting chemistry | 2 Comments »

Non-covalent-interaction (NCI) surfaces for two large annulenes (revisited).

Sunday, February 7th, 2021

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A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Sunday, August 4th, 2019

Posted in Chemical IT, Interesting chemistry | 6 Comments »

How many water molecules does it take to ionise HCN/HNC? An NCI exploration.

Monday, March 2nd, 2015

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Posted in General, Interesting chemistry | No Comments »

A convincing example of the need for data repositories. FAIR Data.

Thursday, January 15th, 2015

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Posted in Chemical IT, General | No Comments »

The Amsterdam Manifesto on Data Citation Principles

Wednesday, July 31st, 2013

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Posted in Chemical IT | 3 Comments »

NCI (non-covalent-interaction) analysis for some π-hydrogen bonded systems.

Tuesday, January 8th, 2013

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Non-covalent interactions (NCI): revisiting Pirkle

Thursday, July 15th, 2010

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Posted in Interesting chemistry | 3 Comments »

The Fine-tuned principle in chemistry

Sunday, November 29th, 2009

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Posted in Interesting chemistry | 4 Comments »

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