Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Andrea N. Bootsma"'
Publikováno v:
Journal of the American Chemical Society. 141:11027-11035
Despite the ubiquity of stacking interactions between heterocycles and aromatic amino acids in biological systems, our ability to predict their strength, even qualitatively, is limited. On the basis of rigorous ab initio data, we developed simple pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8716262707c7bb998507aaac3394b284
https://doi.org/10.1021/jacs.9b00936
https://doi.org/10.1021/jacs.9b00936
Autor:
Steven E. Wheeler, Andrea N. Bootsma
Publikováno v:
Journal of Chemical Information and Modeling. 59:149-158
Stacking interactions can play an integral role in the strength and selectivity of protein–drug binding and are of particular interest given the ubiquity and variety of heterocyclic fragments in drugs. In addition to traditional stacking interactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::973e81048695de4fb834d7a27018099c
https://doi.org/10.1021/acs.jcim.8b00563
https://doi.org/10.1021/acs.jcim.8b00563
Autor:
Andrea N. Bootsma, Steven E. Wheeler
Publikováno v:
ChemMedChem. 13:835-841
Stacking interactions can be important enthalpic contributors to drug binding. Among the less well-studied stacking interactions are those occurring between an arene and the π-face of an amide group. Given the ubiquity of heterocycles in drugs, comb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::621e1be8be651c31ba2df5506712bcfb
https://doi.org/10.1002/cmdc.201700721
https://doi.org/10.1002/cmdc.201700721
Autor:
Marcus A. Bartlett, Andrea N. Bootsma, Jenna A. Bilbrey, Wesley D. Allen, Jason Locklin, Steven E. Wheeler
Publikováno v:
Journal of Chemical Theory and Computation. 13:1706-1711
While ring-walking is a critical step in transition metal catalyzed cross-coupling reactions, the associated metastable intermediates are often difficult to isolate and characterize. In this work, theoretical structures and energetics for ring-walkin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ae9862444fe51245c7ddeb8d0579c87
https://doi.org/10.1021/acs.jctc.6b01143
https://doi.org/10.1021/acs.jctc.6b01143
Autor:
Andrea N. Bootsma, Anne J. McNeil, Ariana O. Hall, Steven E. Wheeler, Se Ryeon Lee, Jacob W. G. Bloom
Publikováno v:
Journal of Polymer Science Part A: Polymer Chemistry. 55:1530-1535
Synthesizing conjugated polymers via catalyst-transfer polymerization (CTP) has led to unprecedented control over polymer sequence and molecular weight. Yet many challenges remain, including broadening the monomer scope and narrowing the molecular we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc5acb5a798a2168a22285cb82117196
https://doi.org/10.1002/pola.28519
https://doi.org/10.1002/pola.28519
Autor:
Connor P. Reidy, Evan O. Romero, Nicholas W. Vryhof, Andrea N. Bootsma, David C. Wierenga, Carolyn E. Anderson, Noah M. PreFontaine
Publikováno v:
The Journal of Organic Chemistry. 85:3990-3991
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7af4e21adf8827105c8eb1080c1aa9f
https://doi.org/10.1021/acs.joc.0c00151
https://doi.org/10.1021/acs.joc.0c00151
Autor:
Andrea N. Bootsma, Steven Wheeler
Density functional theory (DFT) has emerged as a powerful tool for analyzing (bio-)organic and organometallic systems and proved remarkably accurate in computing the small free energy differences that underpin many chemical phenomena (e.g. regio- and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f7d2fb8ecce8c03a0e82ef893488dff
https://doi.org/10.26434/chemrxiv.8864204.v5
https://doi.org/10.26434/chemrxiv.8864204.v5
Autor:
Andrea N. Bootsma, Steven E. Wheeler
Density functional theory (DFT) has emerged as a powerful tool for analyzing organic and organometallic systems and proved remarkably accurate in computing the small free energy differences that underpin many chemical phenomena (e.g. regio- and stere
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb1c2f3ec025b2bfa007eca41c9e5d77
https://doi.org/10.26434/chemrxiv.8864204.v4
https://doi.org/10.26434/chemrxiv.8864204.v4
Autor:
Andrea N. Bootsma, Steven E. Wheeler
Publikováno v:
Journal of chemical information and modeling. 59(8)
Predicting the strength of stacking interactions involving heterocycles is vital for several fields, including structure-based drug design. While quantum chemical computations can provide accurate stacking interaction energies, these come at a steep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f591bc17cfb100d69645a577dbdeb44
https://pubmed.ncbi.nlm.nih.gov/31310532
https://pubmed.ncbi.nlm.nih.gov/31310532
Autor:
Andrea N. Bootsma, Steven Wheeler
Predicting the strength of stacking interactions involving heterocycles is vital for several fields, including structure-based drug design. While quantum chemical computations can provide accurate stacking interaction energies, these come at a steep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be42b61edcc48b732b1d01e7e5ef8609
https://doi.org/10.26434/chemrxiv.8079890
https://doi.org/10.26434/chemrxiv.8079890