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101.
Manuel Gadogbe Siyam M. Ansar Guoliang He Willard E. Collier Jose Rodriguez Dong Liu I-Wei Chu Dongmao Zhang 《Analytical and bioanalytical chemistry》2013,405(1):413-422
Determination of the true surface areas, concentrations, and particle sizes of gold nanoparticles (AuNPs) is a challenging issue due to the nanoparticle morphological irregularity, surface roughness, and size distributions. A ligand adsorption-based technique for determining AuNP surface areas in solution is reported. Using a water-soluble, stable, and highly UV–vis active organothiol, 2-mercaptobenzimidazole (MBI), as the probe ligand, we demonstrated that the amount of ligand adsorbed is proportional to the AuNP surface area. The equivalent spherical AuNP sizes and concentrations were determined by combining the MBI adsorption measurement with Au3+ quantification of aqua regia-digested AuNPs. The experimental results from the MBI adsorption method for a series of commercial colloidal AuNPs with nominal diameters of 10, 30, 50, and 90 nm were compared with those determined using dynamic light scattering, transmission electron microscopy, and localized surface plasmonic resonance methods. The ligand adsorption-based technique is highly reproducible and simple to implement. It only requires a UV–vis spectrophotometer for characterization of in-house-prepared AuNPs. 相似文献
102.
103.
F. Fischl W. Braun Mircea Ionesco A. Faure R. Pallu A. Boutaric L. Ferré Madeleine Roy E. Vogt H. Mohler W. Hämmerle A. Winterstein P. Balavoine D. Collier L. Semichon Flanzy Sku A. Hanak Das Weinland L. Chauveau A. Vasseur M. F. Taboury P. Mimault Gh. Ghimicescu C. Sumuleanu C. H. Mc Charles G. A. Pitman J. Marcilla P. Carrion Lobstein Flatter Raffeld E. Hugues E. Bouffard M. Henrik E. Alexis V. Hulač J. Kozák 《Analytical and bioanalytical chemistry》1940,120(5-6):202-210
104.
Li X O'Brien CP Collier G Vellore NA Wang F Latour RA Bruce DA Stuart SJ 《The Journal of chemical physics》2007,127(16):164116
In a molecular dynamics (MD) simulation, representative sampling over the entire phase space is desired to obtain an accurate canonical distribution at a given temperature. For large molecules, such as proteins, this is problematic because systems tend to become trapped in local energy minima. The extensively used replica-exchange molecular dynamics (REMD) simulation technique overcomes this kinetic-trapping problem by allowing Boltzmann-weighted configuration exchange processes to occur between numerous thermally adjacent and compositionally identical simulations that are thermostated at sequentially higher temperatures. While the REMD method provides much better sampling than conventional MD, there are two substantial difficulties that are inherent in its application: (1) the large number of replicas that must be used to span a designated temperature range and (2) the subsequent long time required for configurations sampled at high temperatures to exchange down for potential inclusion within the low-temperature ensemble of interest. In this work, a new method based on temperature intervals with global energy reassignment (TIGER) is presented that overcomes both of these problems. A TIGER simulation is conducted as a series of short heating-sampling-quenching cycles. At the end of each cycle, the potential energies of all replicas are simultaneously compared at the same temperature using a Metropolis sampling method and then globally reassigned to the designated temperature levels. TIGER is compared with regular MD and REMD methods for the alanine dipeptide in water. The results indicate that TIGER increases sampling efficiency while substantially reducing the number of central processing units required for a comparable conventional REMD simulation. 相似文献
105.
P. Collier 《Fresenius' Journal of Analytical Chemistry》1865,4(1):413-414
Ohne Zusammenfassung 相似文献
106.
107.
108.
C P Collier J O Jeppesen Y Luo J Perkins E W Wong J R Heath J F Stoddart 《Journal of the American Chemical Society》2001,123(50):12632-12641
Solid-state tunnel junction devices were fabricated from Langmuir Blodgett molecular monolayers of a bistable [2]catenane, a bistable [2]pseudorotaxane, and a single-station [2]rotaxane. All devices exhibited a (noncapacitive) hysteretic current-voltage response that switched the device between high- and low-conductivity states, although control devices exhibited no such response. Correlations between the structure and solution-phase dynamics of the molecular and supramolecular systems, the crystallographic domain structure of the monolayer film, and the room-temperature device performance characteristics are reported. 相似文献
109.
W. Mark Barnett Geng Lin Harvest L. Collier Russell G. Baughman 《Journal of chemical crystallography》1991,27(7):423-427
1,1′-Di(methylacetato)-2,2′-biimidazole, C12H14N4O4, crystallizes from methanol in the space groupP2
1/c, wherea=9.535(2),b=13.385(2),c=5.1208(8) Å,V=652.2(2) ?3, andZ=4.1,1′-Di(chloroethoxyethyl)-2,2′-biimidazole, C14H20Cl2N4O2, crystallizes from cyclohexane in the space groupPbca, wherea=12.372(2),b=8.959(2),c=14.840(2) Å,V=1644.9(5) ?3, andZ=8. The structures were refined toR=0.041 (1380 observed reflections) andR=0.043 (3243 observed reflections), respectively. Both molecules crystallize with coplanar rings and the substituents assume
atrans configuration with a center of inversion between the bridging carbon atoms. 相似文献
110.
Pradip K. Biswas Nadeem A. Vellore Jeremy A. Yancey Tugba G. Kucukkal Galen Collier Bernard R. Brooks Steven J. Stuart Robert A. Latour 《Journal of computational chemistry》2012,33(16):1458-1466
Fixed‐charge empirical force fields have been developed and widely used over the past three decades for all‐atom molecular simulations. Most simulation programs providing these methods enable only one set of force field parameters to be used for the entire system. Whereas this is generally suitable for single‐phase systems, the molecular environment at the interface between two phases may be sufficiently different from the individual phases to require a different set of parameters to be used to accurately represent the system. Recently published simulations of peptide adsorption to material surfaces using the CHARMM force field have clearly demonstrated this issue by revealing that calculated values of adsorption free energy substantially differ from experimental results. Whereas nonbonded parameters could be adjusted to correct this problem, this cannot be done without also altering the conformational behavior of the peptide in solution, for which CHARMM has been carefully tuned. We have developed a dual‐force‐field approach (Dual‐FF) to address this problem and implemented it in the CHARMM simulation package. This Dual‐FF method provides the capability to use two separate sets of nonbonded force field parameters within the same simulation: one set to represent intraphase interactions and a separate set to represent interphase interactions. Using this approach, we show that interfacial parameters can be adjusted to correct errors in peptide adsorption free energy without altering peptide conformational behavior in solution. This program thus provides the capability to enable both intraphase and interphase molecular behavior to be accurately and efficiently modeled in the same simulation. © 2012 Wiley Periodicals, Inc. 相似文献