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Research Publications:  Molecular Dynamics Simulations

COLLABORATORS

Kevin Hinkle
    Univ of Dayton
Hongmei Liu
Sohail Murad
    Illinois Inst Tech
Priyanka Oroskar
Devin N. Sears
    Gilead Sciences, Canada
Bo Song
    Therapeutic Proteins International
XiaoYu Wang
Huajun Yuan
    3M
Binwu Zhao
    Illumina, Inc

TALKS ON THIS TOPIC

Xe in solutions Transport of molecules and ions across membranes Gold nanocrystals at DPPC bilayer Surface-functionalized nanoparticle permeation Pegylated gold nanoparticles permeate membranes

173. On using the NMR chemical shift to assess polar-nonpolar cross-intermolecular interactions, C. J. Jameson and S. Murad, Chem. Phys. Lett. 380, 556-562 (2003).
182. Molecular dynamics averaging of Xe chemical shifts in liquids, C. J. Jameson, D. N. Sears, and S. Murad, J. Chem. Phys. 121, 9581-9592 (2004).
190. Ion permeation dynamics in carbon nanotubes, H. Liu, S. Murad, and C. J. Jameson, J. Chem. Phys. 125, 084713-084713-14 (2006).
193. Molecular dynamics simulation of Xe chemical shifts and solubility in n-alkanes, H. Yuan, S. Murad, C. J. Jameson, and J. D. Olson, J. Phys. Chem. C, 111, 15771-15783 (2007).
195. Molecular dynamics simulation of ion selectivity process in nanopores, H. Liu, C. J. Jameson and S. Murad, Mol. Simul. 34, 169-175 (2008).
197. Prediction of Henry's constants of xenon in cyclo-alkanes from molecular dynamics simulations, H. Yuan, C. J. Jameson, S. K. Gupta, J. D. Olson, S. Murad, Fluid Phase Equil. 269, 73-79 (2008).
199. Exploring gas permeability of lipid membranes using coarse-grained molecular dynamics, H. Yuan, C. J. Jameson and S. Murad, Mol. Simul. 35, 953-961 (2009).
202. Diffusion of Gases across Lipid Membranes with OmpA Channel: A Molecular Dynamics Study, Huajun Yuan, Cynthia J. Jameson, and Sohail Murad, Mol. Phys. 108, 1569-1581 (2010).
205. Permeation of nanocrystals across lipid membranes, Bo Song, Huajun Yuan, Cynthia J. Jameson, and Sohail Murad, Mol. Phys. 109, 1511-1526 (2011).
207. Role of surface ligands in nanoparticle permeation through a model membrane: a coarse-grained molecular dynamics simulations study, Bo Song, Huajun Yuan, Cynthia J. Jameson, and Sohail Murad, Mol. Phys. 110, 2181-2195 (2012).
209. Nanoparticle Permeation Induces Water Penetration, Ion Transport and Lipid Flip-Flop, Bo Song, Huajun Yuan, S. V. Pham, Cynthia J. Jameson, and Sohail Murad, Langmuir 28, 16989-17000 (2012).
213. Transport of Vanadium and Oxovanadium Ions Across Zeolite Membranes: A Molecular Dynamics Study, K. R. Hinkle, C. J. Jameson, S. Murad, J. Phys. Chem. C 118, 23803-23810 (2014).
214. Surface-functionalized Nanoparticle Permeation Triggers Lipid Displacement and Water and Ion Leakage, P. A. Oroskar, C. J. Jameson, and S. Murad, Langmuir, 31, 1074-1085 (2015).
219. Using molecular simulations to develop reliable design tools and correlations for engineering applications of aqueous electrolyte solutions, K. R. Hinkle, C. J. Jameson, S. Murad, J. Chem. Eng. Data, 61, 1578-1584 (2016).
220. Simulated permeation and characterization of PEGylated gold nanoparticles in a lipid bilayer system, P. A. Oroskar, C. J. Jameson, and S. Murad, Langmuir, 32, 7541-7555 (2016).
221. Rotational behavior of PEGylated gold nanorods in a lipid bilayer system, P. A. Oroskar, C. J. Jameson, and S. Murad, Mol. Phys., 115, 1122-1143 (2017).
222. Molecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter, P. A. Oroskar, C. J. Jameson, and S. Murad, Molec. Simul. 43, 439-466 (2016).
223. The composition of the mobile phase affects the dynamic chiral recognition of drug molecules by the chiral stationary phase, B. W. Zhao, P. Sharma, X. Y. Wang, D. House, A. Oroskar, A. Oroskar, C. J. Jameson, S. Murad, Langmuir 33, 11246-11256 (2017).
224. Computational Molecular Modeling of Transport Processes in Nanoporous Membranes, K. R. Hinkle, X. Wang, X. Gu, C. J. Jameson, and S. Murad, Processes 6, 124 (2018).
225. Molecular-level “observations” of the behavior of gold nanoparticles in aqueous solution and interacting with a lipid bilayer membrane, P. A. Oroskar, C. J. Jameson, and S. Murad, a chapter in Vol. 2 Preparation and Characterization of Specific Nanopharmaceuticals in the Series Methods in Molecular Biology: Pharmaceutical Nanotechnology, Series editor: John M Walker, Humana Press, Springer Science, 2019.
226. Molecular Dynamics Studies of Nanoparticle Transport Through Model Lipid Membranes, C. J. Jameson, P. Oroskar, B. Song, H. Yuan, S. Murad, a chapter in Biomimetic Lipid Membranes: Fundamentals, Applications, and Commercialization, Editors: F. N. Kök, A. A. Yildiz, F. Inci, Springer Nature Switzerland AG, 2019.

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