Zobrazeno 1 - 10
of 476
pro vyhledávání: '"Adrian J Mulholland"'
Autor:
Helen M. Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian J. Mulholland, Marc W. van der Kamp, David R. Glowacki
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-9 (2023)
Abstract We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the molecular level. We refer to this combined appr
Externí odkaz:
https://doaj.org/article/60f7f91f6cae4fdcb4ced23c5de8bc8f
Autor:
A. Sofia F. Oliveira, Deborah K. Shoemark, Amaurys Avila Ibarra, Andrew D. Davidson, Imre Berger, Christiane Schaffitzel, Adrian J. Mulholland
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 20, Iss , Pp 139-147 (2022)
The SARS-CoV-2 spike protein is the first contact point between the SARS-CoV-2 virus and host cells and mediates membrane fusion. Recently, a fatty acid binding site was identified in the spike (Toelzer et al. Science 2020). The presence of linoleic
Externí odkaz:
https://doaj.org/article/7a4e5a4ce4ed4c9c9f8922f51cdeada1
Autor:
Kapil Gupta, Christine Toelzer, Maia Kavanagh Williamson, Deborah K. Shoemark, A. Sofia F. Oliveira, David A. Matthews, Abdulaziz Almuqrin, Oskar Staufer, Sathish K. N. Yadav, Ufuk Borucu, Frederic Garzoni, Daniel Fitzgerald, Joachim Spatz, Adrian J. Mulholland, Andrew D. Davidson, Christiane Schaffitzel, Imre Berger
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
BriSΔ, a SARS-CoV-2 variant from clinical isolate hCoV/England/02/2020, comprises a deletion in a spike cleavage site. The structure and molecular dynamics of this spike provides mechanistic insights into how the deletion modulates virus infectivity
Externí odkaz:
https://doaj.org/article/aca02d9ce50d4ddb8d2a53b3b352d716
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-19 (2021)
Abstract Aurora kinase B plays an important role in the cell cycle to orchestrate the mitotic process. The amplification and overexpression of this kinase have been implicated in several human malignancies. Therefore, Aurora kinase B is a potential d
Externí odkaz:
https://doaj.org/article/bb75eda4ab704f4381e3015bca49cdde
Autor:
William M. Dawson, Eric J. M. Lang, Guto G. Rhys, Kathryn L. Shelley, Christopher Williams, R. Leo Brady, Matthew P. Crump, Adrian J. Mulholland, Derek N. Woolfson
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
So far most of the de novo designed proteins are for single states only. Here, the authors present the de novo design and crystal structure determination of a coiled-coil peptide that assembles into multiple, distinct conformational states under the
Externí odkaz:
https://doaj.org/article/da6fbe49cbb74470820dc44739bd5079
Autor:
Alexander A. Tulub
Publikováno v:
Phys. Chem. Chem. Phys.. 8:5368-5369
Ion-radical and hydrolytic mechanisms of adenosine/guanosine triphosphate cleavage are discussed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5b71ffbd275081f8379ad0b5d2dd602f
https://doi.org/10.1039/b609671a
https://doi.org/10.1039/b609671a
Autor:
Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E. Goudar, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Publikováno v:
Journal of Chemical Information and Modeling. 63:2707-2718
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68dbb496a76e193266e0f45a52579651
https://doi.org/10.1021/acs.jcim.2c01376
https://doi.org/10.1021/acs.jcim.2c01376
Autor:
Ioannis Galdadas, Shen Qu, Ana Sofia F Oliveira, Edgar Olehnovics, Andrew R Mack, Maria F Mojica, Pratul K Agarwal, Catherine L Tooke, Francesco Luigi Gervasio, James Spencer, Robert A Bonomo, Adrian J Mulholland, Shozeb Haider
Publikováno v:
eLife, Vol 10 (2021)
Understanding allostery in enzymes and tools to identify it offer promising alternative strategies to inhibitor development. Through a combination of equilibrium and nonequilibrium molecular dynamics simulations, we identify allosteric effects and co
Externí odkaz:
https://doaj.org/article/7aac1beac51a40888c31f6d01e330204
Autor:
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J. Mulholland, James Spencer, Thanyada Rungrotmongkol
Publikováno v:
ACS Omega. 8:8366-8376
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eab00bfc3873e8baadd323e9a11c9819
https://doi.org/10.1021/acsomega.2c07165
https://doi.org/10.1021/acsomega.2c07165
Publikováno v:
PeerJ Physical Chemistry, Vol 2, p e8 (2020)
To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested
Externí odkaz:
https://doaj.org/article/e5e9a64ab99a4c4c8f84245bf73d461c