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

Saturday, November 13th, 2021

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

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

Sunday, February 7th, 2021

Tags: Interesting chemistry
Posted in Uncategorised | No Comments »

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

Sunday, August 4th, 2019

Tags: Chemical IT, Interesting chemistry
Posted in Uncategorised | 6 Comments »

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

Monday, March 2nd, 2015

Tags: General, Interesting chemistry, ionic systems
Posted in Uncategorised | No Comments »

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

Thursday, January 15th, 2015

Tags: Chemical IT, created using spreadsheet software, Derek Lowe, General, Oxford, PDF, simulation
Posted in Uncategorised | No Comments »

The Amsterdam Manifesto on Data Citation Principles

Wednesday, July 31st, 2013

Tags: Amsterdam, Chemical IT, exposed algorithm, opendata, rotatable 3D model, using Jmol
Posted in Uncategorised | 3 Comments »

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

Tuesday, January 8th, 2013

Tags: Interesting chemistry, π-hydrogen bonded systems, π-systems
Posted in Uncategorised | No Comments »

Non-covalent interactions (NCI): revisiting Pirkle

Thursday, July 15th, 2010

Tags: Interesting chemistry, Julia Contreras-Garcia, watoc11
Posted in Uncategorised | 3 Comments »

The Fine-tuned principle in chemistry

Sunday, November 29th, 2009

Tags: active site, Interesting chemistry
Posted in Uncategorised | 4 Comments »

Full circle with carbon hypervalencies

Friday, October 2nd, 2009

Tags: Hypervalency, Interesting chemistry, potential energy surface, pseudo
Posted in Uncategorised | No Comments »

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Henry Rzepa's Blog

Search Results

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

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

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

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

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

The Amsterdam Manifesto on Data Citation Principles

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

Non-covalent interactions (NCI): revisiting Pirkle

The Fine-tuned principle in chemistry

Full circle with carbon hypervalencies

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