Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Anthony R. Rosales"'
Autor:
Jessica Wahlers, Anthony R. Rosales, Neil Berkel, Aaron Forbes, Paul Helquist, Per-Ola Norrby, Olaf Wiest
Publikováno v:
The Journal of organic chemistry. 87(18)
Ferrocene derivatives have a wide range of applications, including as ligands in asymmetric catalysis, due to their chemical stability, rigid backbone, steric bulk, and ability to encode stereochemical information via planar chirality. Unfortunately,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1a8a79eacef884a0ce4a113e969874c
https://pubmed.ncbi.nlm.nih.gov/36066498
https://pubmed.ncbi.nlm.nih.gov/36066498
Autor:
Rachel H. Munday, Olaf Wiest, Kevin William Leslie, Anthony R. Rosales, Eric Hansen, Per-Ola Norrby, Jessica Wahlers, Elaine Limé, Rhona Savin, Fiona Bell, Rebecca E. Meadows, Paul Helquist
Publikováno v:
Nature Catalysis. 2:41-45
The development of computational tools to support organic synthesis, including the prediction of reaction pathways, optimization and selectivity, is a topic of intense current interest. Transition state force fields, derived by the quantum-guided mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::723dd2704c24150ce300fd2bbfbbcc76
https://doi.org/10.1038/s41929-018-0193-3
https://doi.org/10.1038/s41929-018-0193-3
Autor:
Jessica Wahlers, Anthony R. Rosales, Olaf Wiest, Per-Ola Norrby, Michael Maloney, Farbod Salahi, Paul Helquist
Publikováno v:
J Org Chem
The conjugate addition of aryl boronic acids to enones is a powerful synthetic tool to introduce quaternary chiral centers, but the experimentally observed stereoselectivities vary widely, and the identification of suitable substrate–ligand combina
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa43f379dc91e0c47be7315288c0acbd
https://pubmed.ncbi.nlm.nih.gov/33769065
https://pubmed.ncbi.nlm.nih.gov/33769065
Autor:
Anthony R. Rosales, Olaf Wiest, Farbod Salahi, Michael Maloney, Per-Ola Norrby, Paul Helquist, Jessica Wahlers
The parameterization of a transition state force field for the title reaction is described. Validation for 82 literature examples leads to a MUE of 1.8 kJ/mol and an R2 of 0.877 between computed and experimental stereoselectivities. The use if the TS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b08fabfa92c7b812980de1e85a24d4c4
https://doi.org/10.26434/chemrxiv.13586393
https://doi.org/10.26434/chemrxiv.13586393
Autor:
Olaf Wiest, Andrew D. Mesecar, Tim Schmidt, C. D. Critchelow, Cynthia V. Stauffacher, Paul Helquist, Vatsal Purohit, Anthony R. Rosales, Calvin Steussy
HMG-CoA reductase (Pseudomonas mevalonii) utilizes mevalonate, coenzyme A (CoA) and the cofactor NAD in a complex mechanism involving two hydride transfers with cofactor exchange, accompanied by large conformational changes by a 50 residue subdomain,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db91be750c1fda94f9defcce627f6d23
https://doi.org/10.1101/2020.06.03.132290
https://doi.org/10.1101/2020.06.03.132290
Autor:
Olaf Wiest, Matthew S. Sigman, Paul Helquist, Per-Ola Norrby, Sean P. Ross, Anthony R. Rosales
Publikováno v:
J Am Chem Soc
A transition state force field (TSFF) was developed using the quantum-guided molecular mechanics (Q2MM) method to describe the stereodetermining migratory insertion step of the enantioselective redox-relay Heck reaction for a range of multisubstitute
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c9c22e9db6133a8380a9db3b35a438f
https://doi.org/10.1021/jacs.0c01979
https://doi.org/10.1021/jacs.0c01979
Autor:
Xin Zhang, Taylor R. Quinn, Olaf Wiest, Anna Tomberg, Paul Helquist, Anthony R. Rosales, Per-Ola Norrby, Jessica Wahlers
Publikováno v:
Chemical Communications. 54:8294-8311
Quantum-Guided Molecular Mechanics (Q2MM) can be used to derive transition state force fields (TSFFs) that allow the fast and accurate predictions of stereoselectivity for a wide range of catalytic enantioselective reactions. The basic ideas behind t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c194a870bec171bc27a0779b0dd8e9f
https://doi.org/10.1039/c8cc03695k
https://doi.org/10.1039/c8cc03695k
Autor:
Xiaoqiang Huang, Olaf Wiest, Eric Meggers, Anthony R. Rosales, Radostan Riedel, Jiajia Ma, Klaus Harms
Publikováno v:
J Am Chem Soc
We report a visible-light-activated asymmetric β-C(sp(3))–H functionalization of 2-acyl imidazoles and 2-acylpyridines with 1,2-dicarbonyl compounds (typically α-ketoesters) catalyzed by a tailored stereogenic-at-rhodium Lewis acid catalyst. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72d75bc01d846f80fb7b62e8e6c6a62c
https://europepmc.org/articles/PMC8103785/
https://europepmc.org/articles/PMC8103785/
Publikováno v:
ChemInform. 47
ConspectusThe standard method of screening ligands for selectivity in asymmetric, transition metal-catalyzed reactions requires experimental testing of hundreds of ligands from ligand libraries. This “trial and error” process is costly in terms o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ef3ee56890dbe25785ca574e6990545
https://doi.org/10.1002/chin.201628281
https://doi.org/10.1002/chin.201628281