Zobrazeno 1 - 10
of 150
pro vyhledávání: '"Christopher N. Rowley"'
Publikováno v:
Organic & Biomolecular Chemistry. 21:2204-2212
A kinetic study of the reaction mechanism of the thiol addition reaction of the acryloyl piperidine ‘warhead’ reveals its intrinsic reactivity and thiol sensitivity, which are relevant to inhibitor design.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3655da1156121f2a9edb359c220b864f
https://doi.org/10.1039/d2ob02223k
https://doi.org/10.1039/d2ob02223k
Publikováno v:
Organic & Biomolecular Chemistry. 20:8898-8906
Experimental data from a Brønsted-type plot, a solvent kinetic isotope effect, a pH-rate plot and temperature studies are all consistent with rate-limiting nucleophilic attack of thiolate followed by rapid protonation of the enolate adduct.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b35a7a7423da676e680d13484682a17
https://doi.org/10.1039/d2ob01369j
https://doi.org/10.1039/d2ob01369j
Publikováno v:
Digital Discovery.
MLXDM: Machine Learned eXchange-hole Dipole Moment dispersion correction for Neural Network Potentials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce854fd5c60ace1540946dbbb8dbcbcc
https://doi.org/10.1039/d2dd00150k
https://doi.org/10.1039/d2dd00150k
Publikováno v:
Organic & Biomolecular Chemistry.
Experimental evidence is provided for an SN2 mechanism of thiol addition to the N-phenylchloroacetamide warhead, and a detailed comparison of intrinsic reactivity is performed against conventional acrylamide derivatives.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf5e498fc417e8bf8a3d750e738075ba
https://doi.org/10.1039/d3ob00523b
https://doi.org/10.1039/d3ob00523b
Autor:
Andrei Golushko, Florent Noël, Shaofei Zhang, Marie Vayer, Nazanin Rezajooei, Christopher N. Rowley, Vuk D. Vuković, Joseph Moran, David Lebœuf
Publikováno v:
Chem
Chem, Cell Press, In press, ⟨10.1016/j.chempr.2021.10.023⟩
Chem, In press, ⟨10.1016/j.chempr.2021.10.023⟩
Chem, Cell Press, In press, ⟨10.1016/j.chempr.2021.10.023⟩
Chem, In press, ⟨10.1016/j.chempr.2021.10.023⟩
International audience; Alcohols and epoxides are arguably ideal electrophiles for the Friedel-Crafts alkylation, since they are widely available, require no pre-activation, and produce no stoichiometric waste beyond water. However, neither primary a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ebc8665e3f91485434ed0a4bf84dcf8
https://doi.org/10.1016/j.chempr.2021.10.023
https://doi.org/10.1016/j.chempr.2021.10.023
Autor:
Fatima Sajadi, Christopher N. Rowley
Publikováno v:
PeerJ, Vol 6, p e5472 (2018)
The CHARMM36 force field for lipids is widely used in simulations of lipid bilayers. The CHARMM family of force fields were developed for use with the mTIP3P water model. This water model has an anomalously high dielectric constant and low viscosity,
Externí odkaz:
https://doaj.org/article/2e7be4e2f9be48da9e8a5cf683b3bf26
Publikováno v:
The journal of physical chemistry. B. 126(29)
Antimicrobial peptides (AMPs) offer advantages over conventional antibiotics; for example, bacteria develop more resistance to small-molecule antibiotics than to AMPs. The interaction of the AMPs with the lipopolysaccharide (LPS) layer of the Gram-ne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc9dbb8164fb57de306fe49a92066f6b
https://pubmed.ncbi.nlm.nih.gov/35829704
https://pubmed.ncbi.nlm.nih.gov/35829704
Autor:
Kari Gaalswyk, Christopher N. Rowley
Publikováno v:
PeerJ, Vol 4, p e2088 (2016)
Computer modeling is a popular tool to identify the most-probable conformers of a molecule. Although the solvent can have a large effect on the stability of a conformation, many popular conformational search methods are only capable of describing mol
Externí odkaz:
https://doaj.org/article/fe779a28a4764ef5ab466cf825d18b88
Publikováno v:
Chemical Science
Drug molecules adopt a range of conformations both in solution and in their protein-bound state. The strain and reduced flexibility of bound drugs can partially counter the intermolecular interactions that drive protein–ligand binding. To make accu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b34bf78e23c99cfc4b69b449589450f9
https://pubmed.ncbi.nlm.nih.gov/34084397
https://pubmed.ncbi.nlm.nih.gov/34084397
Autor:
Anne Griffin, Tammy Benteau, Sumit K. Agrawal, Cindy Penney, Christopher N. Rowley, Courtney MacDonald, Valerie Booth, Lorne S. Parnes, Ahmed A. Mostafa, Susan J Moore, Terry-Lynn Young, Lisbeth Tranebjærg, Tony Batten, Darren D. O’Rielly, Matthew B. Lucas, Curtis R. French, Leichelle A. Little, Nanna Dahl Rendtorff, Jim Houston, Pingzhao Hu, Justin A. Pater, Danielle French, Susan G. Stanton, Dante Galutira, Kathy Hodgkinson, Nelly Abdelfatah, Lance P. Doucette, Jessica E. Besaw
Publikováno v:
Abdelfatah, N, Mostafa, A A, French, C R, Doucette, L P, Penney, C, Lucas, M B, Griffin, A, Booth, V, Rowley, C, Besaw, J E, Tranebjærg, L, Rendtorff, N D, Hodgkinson, K A, Little, L A, Agrawal, S, Parnes, L, Batten, T, Moore, S, Hu, P, Pater, J A, Houston, J, Galutira, D, Benteau, T, MacDonald, C, French, D, O’Rielly, D D, Stanton, S G & Young, T L 2022, ' A pathogenic deletion in Forkhead Box L1 (FOXL1) identifies the first otosclerosis (OTSC) gene ', Human Genetics, vol. 141, pp. 965–979 . https://doi.org/10.1007/s00439-021-02381-1
Otosclerosis is a bone disorder of the otic capsule and common form of late-onset hearing impairment. Considered a complex disease, little is known about its pathogenesis. Over the past 20 years, ten autosomal dominant loci (OTSC1-10) have been mappe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5bf6cfb0bb7f5d5a0bba921775b726b4
https://pubmed.ncbi.nlm.nih.gov/34633540
https://pubmed.ncbi.nlm.nih.gov/34633540