Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Christopher S. Page"'
Publikováno v:
Journal of chemical theory and computation. 2(6)
This study describes the calculation of the microscopic dissociation and tautomerization constants of fluorescein and its derivatives, 2',7'-dichlorofluorescein (DCF) and 2',7'-difluorofluorescein (DFF), in an aqueous environment. In vacuo free energ
Autor:
Paul A. Bates, Christopher S. Page
Publikováno v:
Journal of Computational Chemistry. 27:1990-2007
An application of the Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) protocol to the prediction of protein kinase inhibitor selectivity is presented. Six different inhibitors are placed in equivalent orientations in each of six differ
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 60:263-268
We have submitted models for all 9 targets in Rounds 3-5 of CAPRI and have predicted at least 30% of the correct contacts for 4 of the targets and at least 10% of the correct contacts for another 4 targets. We have employed a variety of techniques bu
Autor:
Massimo Olivucci, Marco Garavelli, Werner Fuss, Christopher S. Page, S. A. Trushin, W. E. Schmid, Paolo Celani
Publikováno v:
Scopus-Elsevier
Ab initio multistate second-order perturbation theory (MS−CASPT2) calculations are used to map the reaction path for the ultrafast photochemical electrocyclic ring-opening of cyclohexa-1,3-diene (CHD). This path is characterized by evolution along
Publikováno v:
The Journal of Physical Chemistry A. 103:9864-9871
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 368:49-55
A test bed for what we have termed a “3D molecular hyperglossary” has been developed. This is illustrated with the results of a three-dimensional search of the Cambridge Structural Database for intermolecular interactions between chlorinated aryl
Autor:
Christopher S. Page, Amanda C. Daly, Paul A. Bates, Rebecca A. Randall, Michael Howell, Caroline S. Hill
Publikováno v:
Molecular and cellular biology. 24(3)
Transforming growth factor beta (TGF-beta) superfamily members signal via complexes of activated Smads, comprising phosphorylated receptor-regulated Smads, such as Smad2 and Smad3, and Smad4. These complexes are recruited to DNA by specific transcrip
Autor:
Christopher S. Page, Massimo Olivucci
Publikováno v:
Journal of computational chemistry. 24(3)
A method for computing second-order multiconfigurational perturbation theory (CASPT2) energy gradients numerically has been implemented and applied to a range of elementary organic chromophores, including 1,3 butadiene, acrolein, and two protonated S
Autor:
Luca De Vico, Riccardo Basosi, Christopher S. Page, Marco Garavelli, Fernando Bernardi, Massimo Olivucci
Multiconfigurational second-order perturbation theory computations and reaction path mapping for the retinal protonated Schiff base models all-trans-nona-2,4,6,8-tetraeniminium and 2-cis-nona-2,4,6,8-tetraeniminium cation demonstrate that, in isolate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::264aa64ea10be66ced647700f0c83266
http://hdl.handle.net/11365/32215
http://hdl.handle.net/11365/32215
Publikováno v:
Transplantation. 57(11)
Human capillary endothelial cells (EC), unlike rodent, constitutively express MHC class II antigens, raising the question of whether they can cause direct stimulation of resting T cells. Although previous reports have demonstrated an alloproliferativ