Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Richard J. Law"'
Autor:
Richard J. Law, Julien Michel, Georgios Gerogiokas, Richard H. Henchman, Gaetano Calabró, Michelle Southey
Publikováno v:
Gerogiokas, G, Calabro, G, Henchman, R H, Southey, M W Y, Law, R J & Michel, J 2014, ' Prediction of small molecule hydration thermodynamics with grid cell theory ', Journal of Chemical Theory and Computation, vol. 10, no. 1, pp. 35-48 . https://doi.org/10.1021/ct400783h
An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular systems. The approach, grid cell theory (GCT), relies on a discretization of the cell theory me
Autor:
Julien Michel, Michael P. Mazanetz, Michelle Southey, Georgios Gerogiokas, Richard H. Henchman, Alexander Heifetz, Michael J. Bodkin, Richard J. Law
Publikováno v:
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry) . https://doi.org/10.1021/acs.jpcb.6b07993
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B, vol. 120, no. 40, pp. 10442-10452 . https://doi.org/10.1021/acs.jpcb.6b07993
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B, vol. 120, no. 40, pp. 10442-10452 . https://doi.org/10.1021/acs.jpcb.6b07993
Molecular dynamics simulations have been analyzed with the Grid Cell Theory (GCT) method to spatially resolve the binding enthalpies and entropies of water molecules at the interface of 17 structurally diverse proteins. Correlations between computed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6779a77fb243fde9b24657f322433a52
https://www.pure.ed.ac.uk/ws/files/28060020/Gerogiokas_GCTproteins_JPCB_2016_OA.pdf
https://www.pure.ed.ac.uk/ws/files/28060020/Gerogiokas_GCTproteins_JPCB_2016_OA.pdf
Autor:
Oliver Barker, Mark Slack, Alexander Heifetz, G. Benjamin Morris, Rita Reifegerste, David Hallett, Philip C. Biggin, Dominique Manikowski, Jonathan Mark Bentley, Richard J. Law, Sandeep Pal, Tara Fryatt
The class A G-protein-coupled receptors (GPCRs) Orexin-1 (OX1) and Orexin-2 (OX2) are located predominantly in the brain and are linked to a range of different physiological functions, including the control of feeding, energy metabolism, modulation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14f43b1693de44b766b6f06d5212bd23
https://ora.ox.ac.uk/objects/uuid:0efb118f-df3e-4ee9-98c0-35ed74a2910b
https://ora.ox.ac.uk/objects/uuid:0efb118f-df3e-4ee9-98c0-35ed74a2910b
Autor:
Alexander Heifetz, Mark J. Gemkow, Michael P. Mazanetz, Richard J. Law, Clemens Möller, Andreas Ebneth, Adam James Davenport
Publikováno v:
ASSAY and Drug Development Technologies. 8:781-789
The histamine H3 receptor (H3R) plays a regulatory role in the presynaptic release of histamine and several other neurotransmitters, and thus, it is an attractive target for central nervous system indications including cognitive disorders, narcolepsy
Autor:
Richard J. Law, Brian J. Bennion, Jean-Luc Fattebert, Felice C. Lightstone, Edmond Y. Lau, Eric Schwegler
Publikováno v:
Journal of Chemical Theory and Computation. 5:2257-2264
We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A fini
Autor:
Felice C. Lightstone, Richard J. Law
Publikováno v:
International Journal of Neuroscience. 118:705-734
Results from several studies have shown that a series of chemically distinct insecticide compounds (picrotoxin, BIDN, TBPS, fipronil, lindane, EBOB, and alpha-endosulfan) affect GABA A receptor function. In this investigation, docking of this set of
Publikováno v:
Proceedings of the National Academy of Sciences. 102:6813-6818
The nicotinic acetylcholine receptor is a well characterized ligandgated ion channel, yet a proper description of the mechanisms involved in gating, opening, closing, ligand binding, and desensitization does not exist. Until recently, atomic-resoluti
Autor:
Richard J. Law, Mark S.P. Sansom
Publikováno v:
European Biophysics Journal. 33:477-489
The structures of the mammalian water transport protein Aqp1 and of its bacterial homologue GlpF enables us to test whether homology models can be used to explore relationships between structure, dynamics and function in mammalian transport proteins.
Autor:
Michael P. Mazanetz, Julien Michel, Richard H. Henchman, Georgios Gerogiokas, Michelle Southey, Richard J. Law
Publikováno v:
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R J 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation . https://doi.org/10.1021/ct500368p
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation, vol. 10, no. 9, pp. 4055–4068 . https://doi.org/10.1021/ct500368p
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation, vol. 10, no. 9, pp. 4055–4068 . https://doi.org/10.1021/ct500368p
A previously developed cell theory model of liquid water was used to evaluate the excess thermodynamic properties of confined clusters of water molecules. The results are in good agreement with reference thermodynamic integration calculations, sugges
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e7befef6cc96919f8115905a518452f
https://pure.manchester.ac.uk/ws/files/23837228/POST-PEER-REVIEW-NON-PUBLISHERS.PDF
https://pure.manchester.ac.uk/ws/files/23837228/POST-PEER-REVIEW-NON-PUBLISHERS.PDF
Publikováno v:
Langmuir. 17:3592-3597
The temperature-dependent hydration of several pure, net-neutral membranes was studied by spectroscopic shifts of the amphiphilic probe 6-dodecanoyl-2-(dimethylamino)-naphthalene (LAURDAN). A calibration scale for local polarity was first established