Zobrazeno 1 - 10
of 55
pro vyhledávání: '"W J, Irwin"'
Autor:
Anthony J. Davolio, Wojciech J. Jankowski, Csilla Várnai, Benedict W. J. Irwin, Michael C. Payne, Pak-Lee Chau
Publikováno v:
ACS Omega, Vol 8, Iss 47, Pp 44537-44544 (2023)
Externí odkaz:
https://doaj.org/article/ec419cdc5a6b4577819492bb98206df9
Autor:
Benedict W. J. Irwin, Thomas M. Whitehead, Scott Rowland, Samar Y. Mahmoud, Gareth J. Conduit, Matthew D. Segall
Publikováno v:
Applied AI Letters, Vol 2, Iss 3, Pp n/a-n/a (2021)
Abstract More accurate predictions of the biological properties of chemical compounds would guide the selection and design of new compounds in drug discovery and help to address the enormous cost and low success‐rate of pharmaceutical R&D. However,
Externí odkaz:
https://doaj.org/article/f384054cac4a4b2e820549a881e85aa9
Autor:
Benedict W J, Irwin, Clara C, Wanjura, Daniel, Molnar, Michael J, Rutter, Michael C, Payne, P-L, Chau
Publikováno v:
Proteins. 90(2)
We have performed fully atomistic molecular dynamics simulations of the intracellular domain of a model of the GABA
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4a1480a6b8c152da84cc6c167b20dd30
https://pubmed.ncbi.nlm.nih.gov/34546588
https://pubmed.ncbi.nlm.nih.gov/34546588
Autor:
Benedict W J, Irwin, David J, Huggins
Publikováno v:
Journal of chemical theory and computation. 14(6)
We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a67b9616f6c7742ec6dc02e9ed5d8ec3
https://pubmed.ncbi.nlm.nih.gov/29712434
https://pubmed.ncbi.nlm.nih.gov/29712434
Autor:
Benedict W J, Irwin, David J, Huggins
Publikováno v:
The Journal of Chemical Physics
Evaluating solvation entropies directly and combining with direct energy calculations is one way of calculating free energies of solvation and is used by Inhomogeneous Fluid Solvation Theory (IFST). The configurational entropy of a fluid is a functio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8e8ea7b7b8fe63cd549d8f0b5741e731
https://pubmed.ncbi.nlm.nih.gov/28527450
https://pubmed.ncbi.nlm.nih.gov/28527450
Publikováno v:
International Journal of Pharmacy Practice. 4:59-64
This study reports on the perceptions of recent graduates of their undergraduate pharmacy course. Questionnaires were sent to 952 graduates undertaking their preregistration training in the period 1992–3. Of the total response of 695 (73 per cent),
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f473f1be12c5b554783550064f01a7ad
https://doi.org/10.1111/j.2042-7174.1996.tb00841.x
https://doi.org/10.1111/j.2042-7174.1996.tb00841.x
Publikováno v:
Drug Development and Industrial Pharmacy. 16:883-898
The loading and relase of ibuprofen, Ketoprofen and mefenamic acid from a range of strong anionic exchange resins, including cholestyramine, is decribed. Release rates into simulated gastric fluid increase with stirring speed up to 300 rpm and decrea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::755cca508aa9ac0a4346226c03f9e344
https://doi.org/10.3109/03639049009114916
https://doi.org/10.3109/03639049009114916
Publikováno v:
Pharmaceutical research. 17(7)
To investigate the transdermal delivery of a model macromolecule by passive and iontophoretic means following pretreatment with C12-penetration enhancers and to visualise transport across human stratum corneum (SC) in real time.Transport studies of d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6acc8341277a6afb63323907ceee720e
https://pubmed.ncbi.nlm.nih.gov/10990196
https://pubmed.ncbi.nlm.nih.gov/10990196
Publikováno v:
Pharmaceutical research. 15(1)
To investigate the effect of ultrasound on the histological integrity and permeability properties of whole rat skin in vitro.A defined, field-free source of ultrasound was used to irradiate excised rat skin prior to in vitro transport studies in Fran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b23cbc2395b1c1c71ebee7b051bcc06d
https://pubmed.ncbi.nlm.nih.gov/9487552
https://pubmed.ncbi.nlm.nih.gov/9487552