Thiosquaramide-Based Supramolecular Polymers: Aromaticity Gain in a Switched Mode of Self-Assembly

Autor: Zhili Wen, Roxanne E. Kieltyka, Mahsa Boraghi, Alexander Hagemeijer, Pablo Englebienne, Joyal Davis, Chia-Hua Wu, Francesca Lauria, Thuat T. Trinh, Karthick Babu Sai Sankar Gupta, Raisa Rudge, Victorio Saez Talens, Ilja K. Voets, Judy I. Wu

Publikováno v: Journal of the American Chemical Society
Journal of the American Chemical Society, 142(47)
Journal of the American Chemical Society, 142(47), 19907-19916. American Chemical Society

Despite a growing understanding of factors that drive monomer self-assembly to form supramolecular polymers, the effects of aromaticity gain have been largely ignored. Herein, we document the aromaticity gain in two different self-assembly modes of s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07f648a80647244a1ae50cf0f42f58b9
https://doi.org/10.1021/jacs.0c02081

How to apply the Kirkwood–Buff theory to individual species in salt solutions

Autor: Sondre K. Schnell, André Bardow, Signe Kjelstrup, Dick Bedeaux, Jean-Marc Simon, Peter Krüger, Sayee Prasaad Balaji, Pablo Englebienne, Thijs J. H. Vlugt

Publikováno v: Chemical Physics Letters. 582:154-157

It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and cations individually in a solution, as one cannot simulate this system in an open ensemble due to the electroneutrality constraint. By applying our recently

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1935517ce6429c5153f1a24c995378c8
https://doi.org/10.1016/j.cplett.2013.07.043

Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery

Autor: Eric Therrien, Christopher R. Corbeil, Valérie Campagna-Slater, Andrew G. Arrowsmith, Nathanael Weill, Rodrigo Mendoza-Sanchez, Pablo Englebienne, Nicolas Moitessier

Publikováno v: Journal of Chemical Information and Modeling. 52:210-224

As part of a large medicinal chemistry program, we wish to develop novel selective estrogen receptor modulators (SERMs) as potential breast cancer treatments using a combination of experimental and computational approaches. However, one of the remain

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64a97a9304796e58158417289ee586fc
https://doi.org/10.1021/ci2004779

Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go

Autor: D Lee, Pablo Englebienne, Nicolas Moitessier, Janice Lawandi, Christopher R. Corbeil

Publikováno v: British Journal of Pharmacology. 153:S7-S26

Accelerating the drug discovery process requires predictive computational protocols capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking-based virtual screening methods have been developed and successfully applied

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::36b9f56402e9a46a2eecad7a6597b5cd
https://doi.org/10.1038/sj.bjp.0707515

Directing-protecting groups for carbohydrates. Design, conformational study, synthesis and application to regioselective functionalization

Autor: Pablo Englebienne, Nicolas Moitessier, Yves Chapleur

Publikováno v: Tetrahedron. 61:6839-6853

A novel concept of regioselective transformation of secondary hydroxyl groups in carbohydrates is presented. First, the relative reactivity of the free hydroxyl groups of onoprotected d -glucose derivatives was assessed using acetylation as a model r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c744907dc8f05fa54cb22b7810316309
https://doi.org/10.1016/j.tet.2005.04.060