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of 24
pro vyhledávání: '"James D. Farrell"'
Adenine DNA glycosylase (MutY) is a monofunctional glycosylase, removing adenines (A) misinserted opposite 8-oxo-7,8-dihydroguanine (OG), a common product of oxidative damage to DNA. Through multiscale calculations, we decipher a de-tailed adenine ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3d227eda9b64b996e3d33eac98c267a
https://doi.org/10.26434/chemrxiv-2023-3pv3c
https://doi.org/10.26434/chemrxiv-2023-3pv3c
Acknowledgements: The work was supported by the Chinese National Science Foundation through the grants 11874398 and 12034019, by the Strategic Priority Research Program of the Chinese Academy of Sciences through the grant XDB33000000, and by an inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f5621e8d23cb6a88635f9bf6ffd49bd
https://www.repository.cam.ac.uk/handle/1810/346336
https://www.repository.cam.ac.uk/handle/1810/346336
Publikováno v:
Chemical science, 2020, Vol.11(11), pp.2987-2992 [Peer Reviewed Journal]
Chemical Science
Chemical Science
Alternative (‘repeat’) determinations of organic crystal structures deposited in the Cambridge Structural Database are analysed to characterise the nature and magnitude of the differences between structure solutions obtained by diffraction method
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df963eeb574ba5343a20bc9acb39643f
https://doi.org/10.1039/C9SC04964A
https://doi.org/10.1039/C9SC04964A
Autor:
Roya Momen, Samantha Jenkins, James D. Farrell, Tianlv Xu, David J. Wales, Steven R. Kirk, Alireza Azizi
Publikováno v:
Chemical Physics Letters. 667:25-31
A stress tensor eigenvector projection space is created to describe reaction pathways on the (H 2 O) 5 MP2 potential energy surface. Evidence for the stabilizing role of the O---O bonding interactions is found from the length of the recently introduc
Autor:
Özlem Yönder, William T. S. Cole, Akber A. Sheikh, David J. Wales, Mark R. Viant, R. S. Fellers, Richard J. Saykally, James D. Farrell
Publikováno v:
The journal of physical chemistry. A. 122(37)
We report the assignment and analysis of 176 transitions belonging to a librational band of the (H2O)6 cage isomer near 525 cm–1(15 THz). From a fit of the transitions to an asymmetric top model, we observe both dramatic changes in the rotational c
Autor:
Jin-feng Chen, Ming Li, Ruchuan Liu, Xiaochen Wang, Liyu Liu, Fengrong Zhang, Yang Jiao, Wei Yuan, Zhong-Can Ou-Yang, Chunxiu Tian, Qihui Fan, Fangfu Ye, Wenwen Diao, Yue Yang, Xixiang Zhang, Haibo Han, James D. Farrell
Publikováno v:
Lab on a chip. 17(16)
A 3-D microfluidic system consisting of microchamber arrays embedded in a collagen hydrogel with tuneable biochemical gradients that mimics the tumour microenvironment of mammary glands was constructed for the investigation on the interactions betwee
The emergence of observable properties from the organisation of the underlying potential energy landscape is analysed, spanning a full range of complexity from self-organising to glassy and jammed systems. The examples include atomic and molecular cl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abfd03d4902e464b5e31c2652cfe7e26
Autor:
James D. Farrell, David J. Wales
Publikováno v:
The Journal of Physical Chemistry A. 118:7338-7348
Global optimization for molecular clusters can be significantly more difficult than for atomic clusters because of the coupling between orientational and translational degrees of freedom. A coarse-grained representation of the potential can reduce th
Autor:
Mark R. Johnson, Alistair M. Linsell, James D. Farrell, Julia L. Payne, Ivana Radosavljevic Evans
Publikováno v:
Solid state ionics, 2013, Vol.244, pp.35-39 [Peer Reviewed Journal]
We have carried out a combined experimental and computational study of oxide ion conductor Bi28Re2O49, with the aim of elucidating the conductivity mechanisms and pathways in this material. Single crystals of Bi28Re2O49 were grown from melt and the s
Publikováno v:
Science (New York, N.Y.), vol 352, iss 6290
Cole, WTS; Farrell, JD; Wales, DJ; & Saykally, RJ. (2016). Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm. Science, 352(6290), 1194-1197. doi: 10.1126/science.aad8625. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/4pc8s90d
Cole, WTS; Farrell, JD; Wales, DJ; & Saykally, RJ. (2016). Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm. Science, 352(6290), 1194-1197. doi: 10.1126/science.aad8625. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/4pc8s90d
A close-up look at eight water molecules A raindrop may look small, but it contains far too much water to model with the highest chemical precision. Theorists rely on studies of clusters with just a few molecules to enhance their understanding of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1af76cc9f1438e6874b60f9a4aee176
https://escholarship.org/uc/item/4pc8s90d
https://escholarship.org/uc/item/4pc8s90d