Zobrazeno 1 - 10
of 80
pro vyhledávání: '"B, Rommel"'
Autor:
Judith B. Rommel, David J. Wales
Nanofabrication and the growth of self-assembled monolayers (SAM) of organic molecules are increasingly important in various industries, including microelectronics and health care. Glycine adsorbed on Cu{110} provides a good model with a rich phenome
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03db838515452bde20ba93aa30e54bf8
https://www.repository.cam.ac.uk/handle/1810/289078
https://www.repository.cam.ac.uk/handle/1810/289078
Publikováno v:
The Journal of Physical Chemistry B. 116:13682-13689
The role of quantum mechanical atom tunneling during the conversion of glutamate to methylaspartate catalyzed by glutamate mutase is investigated by quantum mechanical/molecular mechanical (QM/MM) simulations based on coupled cluster and density func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13d822bbad1de100b82a1e45f8ef224d
https://doi.org/10.1021/jp308526t
https://doi.org/10.1021/jp308526t
Publikováno v:
Journal of Chemical Theory and Computation. 7:690-698
We implemented and compared four algorithms to locate instantons, i.e., the most likely tunneling paths at a given temperature. These allow to calculate reaction rates, including atom tunneling, down to very low temperature. An instanton is a first-o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97afd5141a15c0bfaf77ce67c4afee9f
https://doi.org/10.1021/ct100658y
https://doi.org/10.1021/ct100658y
Peptidylglycine α-hydroxylating monooxygenase is a noninteracting bicopper enzyme that stereospecifically hydroxylates the terminal glycine of small peptides for its later amidation. Neuroendocrine messengers, such as oxytocin, rely on the biologica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::052b280af781622fe9641c469b477920
https://europepmc.org/articles/PMC4022847/
https://europepmc.org/articles/PMC4022847/
We obtain a shallow-tunnelling correction factor for use with Wigner-Eyring transition- state theory (TST). Our starting point is quantum transition state theory (QTST), which approximates the accurate quantum rate as the instantaneous flux through a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52fca54338231906fa90dce219e86c05
https://doi.org/10.1039/c4cp03235g
https://doi.org/10.1039/c4cp03235g
Publikováno v:
Journal of computational chemistry. 32(16)
The ring-opening reaction of the cyclopropylcarbinyl radical proceeds via heavy-atom tunneling at low temperature. We used instanton theory to calculate tunneling rates and kinetic isotope effects with on-the-fly calculation of energies by density fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea7bb860d752072f33f4fa94ce434217
https://pubmed.ncbi.nlm.nih.gov/21898468
https://pubmed.ncbi.nlm.nih.gov/21898468
Autor:
Judith B. Rommel, Johannes Kästner
Publikováno v:
Journal of the American Chemical Society. 133(26)
The radical mechanism of the conversion of glutamate to methylaspartate catalyzed by glutamate mutase is studied with quantum mechanical/molecular mechanical (QM/MM) simulations based on density functional theory (DFT/MM). The hydrogen transfer betwe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f647083a9bd6247c96399a727b71a46f
https://pubmed.ncbi.nlm.nih.gov/21612278
https://pubmed.ncbi.nlm.nih.gov/21612278
Publikováno v:
IFIP Advances in Information and Communication Technology ISBN: 9781475752137
Feature Based Product Life-Cycle Modelling
Feature Based Product Life-Cycle Modelling
The processes currently deployed within the organization of today are being greatly impacted by the demand for drastic reductions in lead-times accompanied by cuts in development and manufacturing costs. Furthermore, the trend towards geographic sepa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aca5d8ccd9714248b3aaad3c1c4d12aa
https://doi.org/10.1007/978-0-387-35637-2_6
https://doi.org/10.1007/978-0-387-35637-2_6
Autor:
J, Bullerdiek, B, Rommel
Publikováno v:
Histology and histopathology. 14(4)
In many tumors of mesenchymal origin specific chromosomal translocations are a consistent finding not restricted to malignant tumors. Often the genes behind those translocations have been identified. Rarely, gene activating per se is sufficient to co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8888f45c8a821a5018e17a972d65a1f6
https://pubmed.ncbi.nlm.nih.gov/10506933
https://pubmed.ncbi.nlm.nih.gov/10506933
Autor:
Johannes Kästner, Judith B. Rommel
Publikováno v:
The Journal of Chemical Physics. 134:184107
The instanton method allows to accurately calculate tunneling rates down to very low temperature. However, with lowering the temperature, the computational effort steeply increases as many more discretization points are required. This is caused in pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c919b7be7d04e6ea3437c9b4bd65352b
https://doi.org/10.1063/1.3587240
https://doi.org/10.1063/1.3587240