Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Luke Warrensford"'
Publikováno v:
Molecules, Vol 24, Iss 4, p 681 (2019)
Indirect (S)QM/MM free energy simulations (FES) are vital to efficiently incorporating sufficient sampling and accurate (QM) energetic evaluations when estimating free energies of practical/experimental interest. Connecting between levels of theory,
Externí odkaz:
https://doaj.org/article/fa2cbec48d9346f6b6b12f4391818df8
Autor:
Luke Warrensford, Amanda Pittman, Fiona Kearns, Jordan Hale, Kira Astronskas, Steven Austin, Ryan Young, Louise Allcock, Sarah Dietrick, Bill Baker, Henry Lee Woodcock
A selection of antiviral compounds from the Drug Repurposing Hub were screened as potential inhibitors against SARS-CoV-2 protein targets using CIFDock, a flexible docking method. CIFDock allows for a fully flexible active site of the protein-ligand
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::771411db77dd7d4390e9af3ad45babf9
https://doi.org/10.26434/chemrxiv-2022-3zrrl
https://doi.org/10.26434/chemrxiv-2022-3zrrl
Autor:
Phillip S. Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke Warrensford, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock, Bernard R. Brooks
Publikováno v:
Journal of computer-aided molecular design. 36(4)
Accurately predicting free energy differences is essential in realizing the full potential of rational drug design. Unfortunately, high levels of accuracy often require computationally expensive QM/MM Hamiltonians. Fortuitously, the cost of employing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ace41a61bcb78222b4dac9d8ce1fa37
https://pubmed.ncbi.nlm.nih.gov/35597880
https://pubmed.ncbi.nlm.nih.gov/35597880
Autor:
Bernard Brooks, Woodcock Henry L, Fnu Samarjeet, Michael Jones, Benjamin Pollard, Luke Warrensford, Ruben Meana-Paneda, Phillip Hudson, Felix Aviat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ffff293975e09f66eacbf8e2b400819
https://doi.org/10.1021/scimeetings.1c00832
https://doi.org/10.1021/scimeetings.1c00832
Autor:
Bill J. Baker, A. Louise Allcock, H. Lee Woodcock, Mark Johnson, Fiona Kearns, Amanda Pittman, Luke Warrensford, Ryan Young, Sarah Dietrick, Jordan Nafie, Nicole E. Avalon
Cold water benthic environments are a prolific source of structurally diverse molecules with a range of bioactivity against human disease. Specimens of a previously chemically unexplored soft coral, Drifa sp., were collected during a deep-sea cruise
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4ef8e3660c991e593096016a2ca134bb
https://doi.org/10.26434/chemrxiv.14379674
https://doi.org/10.26434/chemrxiv.14379674
Autor:
Nicole E. Avalon, Jordan Nafie, Sarah Dietrick, Ryan Young, Luke Warrensford, Amanda Pittman, Fiona Kearns, Mark Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker
Cold water benthic environments are a prolific source of structurally diverse molecules with a range of bioactivity against human disease. Specimens of a previously chemically unexplored soft coral, Drifa sp., were collected during a deep-sea cruise
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1657d45cb3f531ca41b5782528ea81a3
https://doi.org/10.26434/chemrxiv.14379674.v1
https://doi.org/10.26434/chemrxiv.14379674.v1