Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Adam H. Steeves"'
Publikováno v:
The Journal of Physical Chemistry B. 126:4069-4079
The Mo/W-containing metalloenzyme formate dehydrogenase (FDH) is an efficient and selective natural catalyst that reversibly converts CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19e4e839ad8e302e8b8639dff297221c
https://doi.org/10.1021/acs.jpcb.2c02260
https://doi.org/10.1021/acs.jpcb.2c02260
Autor:
Mingjie Liu, Azadeh Nazemi, Michael G. Taylor, Aditya Nandy, Chenru Duan, Adam H. Steeves, Heather J. Kulik
Publikováno v:
ACS Catalysis. 12:383-396
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e26341dabf1e12178c290b44aea37f4a
https://doi.org/10.1021/acscatal.1c04624
https://doi.org/10.1021/acscatal.1c04624
Publikováno v:
Chemistry–Methods. 1:362-373
A delicate interplay of covalent and noncovalent interactions gives proteins their unique ability to flexibly play numerous roles in cellular processes. This interplay is inherently quantum mechanical and highly dynamic in nature. To directly interro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e83eedfb651fdd880ccf3f1fdfb2166
https://doi.org/10.1002/cmtd.202100012
https://doi.org/10.1002/cmtd.202100012
Autor:
Mingjie Liu, Azadeh Nazemi, Aditya Nandy, Michael G. Taylor, Chenru Duan, Heather J. Kulik, Adam H. Steeves
The design of bioinspired synthetic inorganic molecular complexes is challenging, due to a lack of understanding of enzyme action and the degree to which that action can be translated into mimics. Exemplary of this challenge is the reversible convers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b375ea861c1af5960e8bd25a2271a704
https://doi.org/10.33774/chemrxiv-2021-397ph
https://doi.org/10.33774/chemrxiv-2021-397ph
Publikováno v:
Chemical reviews. 121(16)
Transition-metal complexes are attractive targets for the design of catalysts and functional materials. The behavior of the metal-organic bond, while very tunable for achieving target properties, is challenging to predict and necessitates searching a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00e6f20f904c8e6fbba501682697b308
https://pubmed.ncbi.nlm.nih.gov/34260198
https://pubmed.ncbi.nlm.nih.gov/34260198
Publikováno v:
The Journal of Physical Chemistry Letters. 10:3779-3787
Methyl transferases (MTases) are a well-studied class of enzymes for which competing enzymatic enhancement mechanisms have been suggested, ranging from structural methyl group CH···X hydrogen bonds (HBs) to electrostatic- and charge-transfer-drive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74ba1514f7e913fdfcbce98361cb6366
https://doi.org/10.1021/acs.jpclett.9b01555
https://doi.org/10.1021/acs.jpclett.9b01555
Autor:
Adam H Steeves, Heather J Kulik
Publikováno v:
Electronic Structure. 4:034005
An understanding of protein stability requires capturing dynamic rearrangements and coupled properties over long lengthscales. Nevertheless, the extent of coupling in these systems has typically only been studied for classical degrees of freedom. To
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c93ddab42e0652fa360b02cee89edbb
https://doi.org/10.1088/2516-1075/ac8c73
https://doi.org/10.1088/2516-1075/ac8c73
A delicate interplay of covalent and noncovalent interactions gives proteins their unique ability to flexibly play numerous roles in cellular processes. This interplay is inherently quantum mechanical and highly dynamic in nature. To directly interro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93c3645b82809e0e48b7b3dc9c8353e4
https://doi.org/10.26434/chemrxiv.13368692.v1
https://doi.org/10.26434/chemrxiv.13368692.v1
Publikováno v:
Chemistry–Methods. 1:351-351
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e54223994a65f874dc65ab04ee92a68
https://doi.org/10.1002/cmtd.202100067
https://doi.org/10.1002/cmtd.202100067
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
Autor:
Efthymios Ioannis Ioannidis, Terry Z. H. Gani, Heather J. Kulik, Adam H. Steeves, Jon Paul Janet
Publikováno v:
Industrial & Engineering Chemistry Research. 56:4898-4910
Virtual high throughput screening, typically driven by first-principles, density functional theory calculations, has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2224f6ba36ad0e0fa0c548a7ed65eb3
https://doi.org/10.1021/acs.iecr.7b00808
https://doi.org/10.1021/acs.iecr.7b00808