Zobrazeno 1 - 10
of 24
pro vyhledávání: '"D. Quentin McDonald"'
Publikováno v:
Biochemistry. 49:5533-5539
The overexpression of the cysteine protease calpain is associated with many diseases, including brain trauma, spinal cord injury, Alzheimer's disease, Parkinson's disease, muscular dystrophy, arthritis, and cataract. Calpastatin is the naturally occu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f3c87d6675619cc38e9aecab84f24c2
https://doi.org/10.1021/bi100048y
https://doi.org/10.1021/bi100048y
Autor:
W. Clark Still, Atul Agarwal, D. Quentin McDonald, M. Rami Reddy, Vellarkad N. Viswanadhan, Mark D. Erion
Publikováno v:
Journal of Computational Chemistry. 19:769-780
The sensitivity of aqueous solvation free energies (SFEs), estimated using the GB/SA continuum solvent model, on charge sets, protocols, and force fields, was studied. Simple energy calculations using the GB/SA solvent model were performed on 11 mono
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c04d220576cf6d9765151716e3acfcc
https://doi.org/10.1002/(sici)1096-987x(199805)19:7<769::aid-jcc7>3.0.co
https://doi.org/10.1002/(sici)1096-987x(199805)19:7<769::aid-jcc7>3.0.co
Publikováno v:
The Journal of Organic Chemistry. 62:9123-9127
A new free energy simulation method is described and applied to compute the relative binding free energies (enantioselectivity) of enantiomeric guests (2) for several chiral host molecules (1). The new simulation method is based on a previously descr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1830007e2b9cddc4a1e4667381253ee
https://doi.org/10.1021/jo9712106
https://doi.org/10.1021/jo9712106
Publikováno v:
The Journal of Organic Chemistry. 61:1385-1391
A new set of AMBER* parameters for proline-containing peptides is reported based on the results of high level ab initio calculations for a model proline dipeptide, 1. These new parameters correct a number of deficiencies in the previous parameters fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa541fd2e7ba3ec9fd81754b73e6b2c2
https://doi.org/10.1021/jo951788k
https://doi.org/10.1021/jo951788k
Autor:
D. Quentin McDonald, W. Clark Still
Publikováno v:
Journal of the American Chemical Society. 116:11550-11553
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f6c7e5498713470ff58917a2e85aba4
https://doi.org/10.1021/ja00104a039
https://doi.org/10.1021/ja00104a039
Autor:
D. Quentin McDonald, Peter S. Shenkin
Publikováno v:
Journal of Computational Chemistry. 15:899-916
We describe a method for locating clusters of geometrically similar conformers in ensembles of chemical conformations. We first calculate the pairwise interconformational distance matrix in either torsional or Cartesian space and then use an agglomer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::942ca8dbdda37da0aa3c0925278899a3
https://doi.org/10.1002/jcc.540150811
https://doi.org/10.1002/jcc.540150811
Autor:
D. Quentin McDonald, Peter J. Steel, Simon G. Bott, James M. Coxon, Karen Lundie, Ram P. Kashyap, D. Rajagopal, Florencio Zaragoza, Alan P. Marchand, Siew Tai Fong, Umesh R. Zope, William H. Watson
Publikováno v:
Tetrahedron. 50:13037-13048
The Diels-Alder cycloadditions of methyl acrylate to the unsymmetrical hexacyclo[10.2.1.02,11.04,14.09,13pentadecadienes 1b–f proceed with a high degree of π-facial stereoselectivity but only moderate regioselectivity. The results of fixed model t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::238474fd2aa1b9204ac5b3cb83bea819
https://doi.org/10.1016/s0040-4020(01)81221-7
https://doi.org/10.1016/s0040-4020(01)81221-7
Autor:
James D. Morton, Andrew D. Abell, Roy Bickerstaffe, Blair G. Stuart, Matthew A. Jones, James M. Coxon, D. Quentin McDonald, Steven G. Aitken
Publikováno v:
Journal of medicinal chemistry. 54(21)
Studies of 17 analoges of 3 (SJA6017) in an in silico calpain model are reconciled to measured IC(50) values against ovine calpain. The studies validate the potential of the "model" and criteria established for inhibition as a tool to select structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9be34f4d6ea6274e16988e6be5f90ac
https://pubmed.ncbi.nlm.nih.gov/21955158
https://pubmed.ncbi.nlm.nih.gov/21955158
Publikováno v:
Tetrahedron Letters. 34:163-166
Dimethyl acetylenedicarboxylate and N-phenyl-1,2,4-triazolinedione add to ether 1 from the more sterically congested face of the diene syn to the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d63286af087659fcb558b265e385c5c0
https://doi.org/10.1016/s0040-4039(00)60084-9
https://doi.org/10.1016/s0040-4039(00)60084-9
Autor:
D. Quentin McDonald, W. Clark Still
Publikováno v:
Tetrahedron Letters. 33:7747-7750
A new version of the AMBER molecular mechanics force field which was modified to reproduce ab initio data on small peptides is tested against recent experimental data on the conformational properties of simple di- and triamides (1–7) in methylene c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1751aa5c5f00fc8f8b3a6cb4ddae9bab
https://doi.org/10.1016/0040-4039(93)88035-h
https://doi.org/10.1016/0040-4039(93)88035-h