Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Rimsha Mehmood"'
Publikováno v:
ACS Catalysis. 13:2489-2501
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6619de91f9f074c029f39396e2426e2c
https://doi.org/10.1021/acscatal.2c06241
https://doi.org/10.1021/acscatal.2c06241
Publikováno v:
ACS Catalysis. 11:12394-12408
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de6e6537aaf046023c40587967e85970
https://doi.org/10.1021/acscatal.1c03169
https://doi.org/10.1021/acscatal.1c03169
Publikováno v:
Chemical Science. 12:1147-1162
Hydrogen bonds (HBs) play an essential role in the structure and catalytic action of enzymes, but a complete understanding of HBs in proteins challenges the resolution of modern structural (i.e., X-ray diffraction) techniques and mandates computation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c630aa3b80763ba360129811d183c8ff
https://doi.org/10.1039/d0sc05084a
https://doi.org/10.1039/d0sc05084a
Vanadyl intermediates are frequently used as mimics for the fleeting Fe(IV)=O intermediate in non-heme iron enzymes that catalyze C–H activation. Using density functional theory and correlated wavefunction theory, we investigate the degree to which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e23068933c43e4fdfe23118968a50310
https://doi.org/10.26434/chemrxiv-2022-sgxr4
https://doi.org/10.26434/chemrxiv-2022-sgxr4
Autor:
Rimsha Mehmood, Heather J. Kulik
Publikováno v:
Methods in Molecular Biology ISBN: 9781071618257
Quantum mechanics/molecular mechanics (QM/MM) methods have become widely used for computational modeling of enzyme structure and mechanism. In these approaches, a portion of the enzyme of great interest (e.g., where a chemical reaction is occurring)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8928ebc3d28f861c5ba1d998072bf409
https://doi.org/10.1007/978-1-0716-1826-4_12
https://doi.org/10.1007/978-1-0716-1826-4_12
Autor:
Rimsha, Mehmood, Heather J, Kulik
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2397
Quantum mechanics/molecular mechanics (QM/MM) methods have become widely used for computational modeling of enzyme structure and mechanism. In these approaches, a portion of the enzyme of great interest (e.g., where a chemical reaction is occurring)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a2a9796e98f0c868cb9f613cef80fd50
https://pubmed.ncbi.nlm.nih.gov/34813067
https://pubmed.ncbi.nlm.nih.gov/34813067
Autor:
Maanasa Narayanamoorthy, Chaoxiang Ren, Antonio Del Rio Flores, Jan Paulo T. Zaragoza, Wenjun Zhang, Heather J. Kulik, Wenlong Cai, Rimsha Mehmood, Rohan Jonnalagadda, Catherine L. Drennan
Publikováno v:
The Journal of Biological Chemistry
Elsevier
Elsevier
The isonitrile moiety is found in marine sponges and some microbes, where it plays a role in processes such as virulence and metal acquisition. Until recently only one route was known for isonitrile biosynthesis, a condensation reaction that brings t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5513be22b5e9314ea8d185ba01e72f6f
https://pubmed.ncbi.nlm.nih.gov/33361191
https://pubmed.ncbi.nlm.nih.gov/33361191
Autor:
Rimsha Mehmood, Heather J. Kulik
Publikováno v:
Journal of chemical theory and computation. 16(5)
Quantum-mechanical/molecular-mechanical (QM/MM) methods are essential to the study of metalloproteins, but the relative importance of sampling and degree of QM treatment in achieving quantitative predictions is poorly understood. We study the relativ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f29a1c4c4f1261b163d10d353e2aab1
https://pubmed.ncbi.nlm.nih.gov/32243149
https://pubmed.ncbi.nlm.nih.gov/32243149
Autor:
Heather Kulik, Rimsha Mehmood
Quantum-mechanical/molecular-mechanical (QM/MM) methods are essential to the study of metalloproteins, but the relative importance of sampling and degree of QM treatment in achieving quantitative predictions is poorly understood. We study the relativ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::869af68ee3aadd3766fe8634960fba95
https://doi.org/10.26434/chemrxiv.11857668
https://doi.org/10.26434/chemrxiv.11857668
Biosynthetic enzyme complexes selectively catalyze challenging chemical transformations, including alkane functionalization (e.g., halogenation of threonine, Thr, by non-heme iron SyrB2). However, the role of complex formation in enabling reactivity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8274f990300a300213dc41e7766a0cf4
https://doi.org/10.26434/chemrxiv.7234058
https://doi.org/10.26434/chemrxiv.7234058