Výsledky vyhledávání - "Bruce-Chwatt A"

Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding

Autor: Tomás Bruce‐Chwatt, Kevin J. Naidoo

Publikováno v: Journal of Computational Chemistry. 43:1802-1813

Computing the free energies of molecular mechanisms in multidimensional space relies on combinations of geometrically complex reaction coordinates. We show how a graph theory implementation reduces complexity, and illustrate this on the arrangements

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3b7e38af9e958515a55d9fc64797cc1
https://doi.org/10.1002/jcc.26982

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FEARCF: Graph-based software library for multidimensional free energy simulations

Autor: Bruce-Chwatt, Tomas

This thesis presents the efforts to adapt the Free Energy from Adaptive Reaction Coordinate Forces (FEARCF) method into the form of a software library, enabling it to be interfaced with other molecular dynamics (MD) software packages. There exist man

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3158::ee8f2936875305741aa73f509668e7f0
http://hdl.handle.net/11427/37119

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Akademický článek

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The origins of modern plastic surgery

Autor: Andreas Gohritz, Andrew Bruce-Chwatt, Sammy Al-Benna

Publikováno v: Journal of Plastic, Reconstructive & Aesthetic Surgery. 73:2086-2102

There is an old saying that if you think you have discovered something new then it is because you don't read the German literature and there is some truth in this. When Plastic Surgery is mentioned the usual reply is "Ah, Gillies" as though he was th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::84d94d2d452bd5d61ea50026a1d1b4f6
https://doi.org/10.1016/j.bjps.2020.08.095

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Dissertation/ Thesis

FEARCF: Graph-based software library for multidimensional free energy simulations

Autor: Bruce-Chwatt, Tomas

Externí odkaz: http://hdl.handle.net/11427/37119
https://open.uct.ac.za/bitstream/11427/37119/1/thesis_sci_2022_bruce%20chwatt%20tomas.pdf

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Multidimensional Free Energy and Accelerated Quantum Library Methods Provide a Gateway to Glycoenzyme Conformational, Electronic, and Reaction Mechanisms

Autor: Tharindu Senapathi, Tomás Bruce-Chwatt, Kevin J. Naidoo, Malcolm Hillebrand

Publikováno v: Accounts of chemical research. 54(22)

Enzyme reactions are complex to simulate accurately, and none more so than glycoenzymes (glycosyltransferase and glycosidases). A rigorous sampling of the protein frame and the conformationally plural carbohydrate substrate coupled with an unbiased t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::409fff8c2f4b93acaa6f813388d2b14a
https://pubmed.ncbi.nlm.nih.gov/34726899

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