Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Vilia Ann Payne"'
Publikováno v:
Proteins: Structure, Function, and Genetics. 37:204-217
It is well established that the variable binding-site architecture and composition of the P450 metabolizing heme proteins are major modulators of substrate and product specificity. Even the three closely related human liver isozymes, CYP2C9, CYP2C18,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e97dd539c163e9a6338b7efea1d276d
https://doi.org/10.1002/(sici)1097-0134(19991101)37:2<204::aid-prot6>3.0.co
https://doi.org/10.1002/(sici)1097-0134(19991101)37:2<204::aid-prot6>3.0.co
Publikováno v:
The Journal of Physical Chemistry B. 101:2054-2060
This paper describes a series of simulations using pressure as a tool to study the hydrophobic interaction between two simple solutes. The change in the free energy of association (ΔΔGr) of the solutes as a function of pressure is expressed in term
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c39c6beba42e9ed81812811ec6270ea
https://doi.org/10.1021/jp962977p
https://doi.org/10.1021/jp962977p
Autor:
Maria Forsyth, Jian Hua Xu, Vilia Ann Payne, Duward F. Shriver, Simon W. de Leeuw, Mark A. Ratner
Publikováno v:
The Journal of Chemical Physics. 103:8746-8755
Molecular dynamics simulations of sodium iodide dissolved in dimethyl ether or 1,2‐dimethoxyethane (glyme) were studied at a range of salt concentrations. The interactions among the species were represented with Lennard‐Jones and Coulomb forces.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e374f5c9e863aacf40b9340ed09e28f5
https://doi.org/10.1063/1.470131
https://doi.org/10.1063/1.470131
Autor:
Duward F. Shriver, Mark C. Lonergan, Mark A. Ratner, John W. Perram, Simon W. de Leeuw, Maria Forsyth, Vilia Ann Payne
Publikováno v:
Solid State Ionics. 81:171-181
Simulations implementing both Monte Carlo (MC) and molecular dynamics (MD) techniques were used to explore various aspects of polymer electrolytes. Evidence is presented to support the conclusion that collective behavior of ions determines much of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::452181b3e55dccb7e99436c019bba13f
https://doi.org/10.1016/0167-2738(95)00188-c
https://doi.org/10.1016/0167-2738(95)00188-c
Autor:
Duward F. Shriver, Simon W. de Leeuw, Mark A. Ratner, Maria Forsyth, Jian Hua Xu, Vilia Ann Payne
Publikováno v:
Electrochimica Acta. 40:2087-2091
Model systems of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied in order to investigate the structural and dynamic properties of ionic solutions in small and polymeric ethers. Full molecular dynamics simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::320c8d8f69e3a3803a60a16e3d6bd475
https://doi.org/10.1016/0013-4686(95)00145-5
https://doi.org/10.1016/0013-4686(95)00145-5
Publikováno v:
The Journal of Chemical Physics. 100:5201-5210
Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pai
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cad97027189c48876c9b3a3135250a7
https://doi.org/10.1063/1.467184
https://doi.org/10.1063/1.467184
Publikováno v:
Solid State Ionics. :1011-1026
Structural, thermodynamic and transport properties have been calculated in concentrated non-aqueous NaI solutions using molecular dynamics simulations. Although the solvent has been represented by a simplistic Stockmayer fluid (spherical particles wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8315cf756ca1e7695e8fb701e50f8b8c
https://doi.org/10.1016/0167-2738(92)90285-w
https://doi.org/10.1016/0167-2738(92)90285-w
Publikováno v:
MRS Proceedings. 210
Molecular dynamics simulations performed on highly concentrated Coulomb/solvent systems are used to help interpret the transport mechanism in polymer ionics. Using simple Coulomb and Lennard-Jones forces among the ions and a solvent model of a fixed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7102b46a1a13148898025a2dfc8f8190
https://doi.org/10.1557/proc-210-203
https://doi.org/10.1557/proc-210-203