Zobrazeno 1 - 10
of 457
pro vyhledávání: '"David J, Wales"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-12 (2024)
Abstract Photosystem II (PSII) has the unique ability to perform water-splitting. With light-harvesting complexes, it forms the PSII supercomplex (PSII-SC) which is a functional unit that can perform efficient energy conversion, as well as photoprote
Externí odkaz:
https://doaj.org/article/41f07c48d04941baaf3d75bf68ebb59a
Publikováno v:
npj Quantum Information, Vol 9, Iss 1, Pp 1-8 (2023)
Abstract Quantum computers promise to revolutionise molecular electronic simulations by overcoming the exponential memory scaling. While electronic wave functions can be represented using a product of fermionic unitary operators, the best ansatz for
Externí odkaz:
https://doaj.org/article/fd700656586d4a9ba43052b0da84b6b1
Publikováno v:
Machine Learning: Science and Technology, Vol 5, Iss 3, p 035025 (2024)
Prior beliefs about the latent function to shape inductive biases can be incorporated into a Gaussian process (GP) via the kernel. However, beyond kernel choices, the decision-making process of GP models remains poorly understood. In this work, we co
Externí odkaz:
https://doaj.org/article/9a8b06ce18e14414a0e560c5bef0cd84
Publikováno v:
QRB Discovery, Vol 4 (2023)
Phase separation plays an important role in the formation of membraneless compartments within the cell and intrinsically disordered proteins with low-complexity sequences can drive this compartmentalisation. Various intermolecular forces, such as aro
Externí odkaz:
https://doaj.org/article/ecae0ed41b844dadbb733683e4b46173
Autor:
Nicy, David J. Wales
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 13, p 10613 (2023)
Amyloid formation is a hallmark of various neurodegenerative disorders. In this contribution, energy landscapes are explored for various hexapeptides that are known to form amyloids. Heat capacity (CV) analysis at low temperature for these hexapeptid
Externí odkaz:
https://doaj.org/article/2e98577e34164ad28ed8d7cd4bf2470c
Autor:
Konstantin Röder, David J. Wales
Publikováno v:
Frontiers in Molecular Biosciences, Vol 9 (2022)
The energy landscape perspective is outlined with particular reference to biomolecules that perform multiple functions. We associate these multifunctional molecules with multifunnel energy landscapes, illustrated by some selected examples, where unde
Externí odkaz:
https://doaj.org/article/db524ecd8e8d4859812a2b1de0abc93d
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
The conformational change associated with membrane fusion for Influenza A Hemagglutinin is investigated with a model based upon pre- and post-fusion structures of the HA2 component. We employ computational methods based on the potential energy landsc
Externí odkaz:
https://doaj.org/article/5ea14dce66ae41479daea110a3d6840c
Autor:
Wing Ying Chow, Chris J. Forman, Dominique Bihan, Anna M. Puszkarska, Rakesh Rajan, David G. Reid, David A. Slatter, Lucy J. Colwell, David J. Wales, Richard W. Farndale, Melinda J. Duer
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-13 (2018)
Abstract Fibrillar collagens have mechanical and biological roles, providing tissues with both tensile strength and cell binding sites which allow molecular interactions with cell-surface receptors such as integrins. A key question is: how do collage
Externí odkaz:
https://doaj.org/article/eb22423885e3428eb990590955b04686
Publikováno v:
J Chem Theory Comput
RNA modulation via small molecules is a novel approach in pharmacotherapies, where the determination of the structural properties of RNA motifs is considered a promising way to develop drugs capable of targeting RNA structures to control diseases. Ho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e049ceb7dd69ff5039b6cdb610a8cbb
https://doi.org/10.1021/acs.jctc.2c00178
https://doi.org/10.1021/acs.jctc.2c00178
Publikováno v:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 381
Discrete state Markov chains in discrete or continuous time are widely used to model phenomena in the social, physical and life sciences. In many cases, the model can feature a large state space, with extreme differences between the fastest and slowe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::144686fa901a3146f96cfd1e3ba0afa1
https://doi.org/10.1098/rsta.2022.0245
https://doi.org/10.1098/rsta.2022.0245