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Now showing items 8-27 of 33

The effect of urea on the morphology of NaCl crystals: a combined theoretical and simulation study

Smith, Paul E. (2010)

It has been known for over a century that the presence of cosolvents such as urea and formamide can alter the morphology of NaCl crystals grown from solution. To help understand this effect we have been developing a ...
Fluctuation theory of molecular association and conformational equilibria

Jiao, Yuanfang; Smith, Paul E. (2011)

General expressions relating the effects of pressure, temperature, and composition on solute association and conformational equilibria using the fluctuation theory of solutions are provided. The expressions are exact and ...
Inhibition of ACAT, overexpression of cholesterol transporter gene, and protection of amyloid β oligomers-induced neuronal cell death by tricyclic pyrone molecules

Pokhrel, Laxman; Maezawa, Izumi; Nguyen, Thi D. T.; Chang, Kyeong-Ok; Jin, Lee-Way; Hua, Duy H. (2012)

Alzheimer’s disease (AD) is the most common cause of dementia in the elderly. A major effort in AD therapeutic development has targeted Aβ and downstream events. We have taken a rational design approach and synthesized a ...
Inhibition of norovirus 3CL protease by bisulfite adducts of transition state inhibitors

Mandadapu, Sivakoteswara Rao; Gunnam, Mallikarjuna Reddy; Tiew, Kok-Chuan; Uy, Roxanne Adeline Z.; Prior, Allan M.; Alliston, Kevin R.; Hua, Duy H.; Kim, Yunjeong; Chang, Kyeong-Ok; Groutas, William C. (2013)

Noroviruses are the most common cause of acute viral gastroenteritis, accounting for >21 million cases annually in the U.S. alone. Norovirus infections constitute an important health problem for which there are no specific ...
Kinetic properties of alternatively spliced isoforms of laccase-2 from Tribolium castaneum and Anopheles gambiae

Gorman, Maureen J.; Sullivan, Lucinda I.; Nguyen, Thi D.T.; Dai, Huaien; Arakane, Yasuyuki; Dittmer, Neal T.; Syed, Lateef U.; Li, Jun; Hua, Duy H.; Kanost, Michael R. (2012)

Laccase-2 is a highly conserved multicopper oxidase that functions in insect cuticle pigmentation and tanning. In many species, alternative splicing gives rise to two laccase-2 isoforms. A comparison of laccase-2 sequences ...
Kirkwood–Buff integrals for ideal solutions

Ploetz, Elizabeth A.; Bentenitis, Nikolaos; Smith, Paul E. (2010)

The Kirkwood–Buff (KB) theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions ...
Kirkwood–Buff theory of four and higher component mixtures

Kang, Myungshim; Smith, Paul E. (2008)

Explicit expressions are developed for the chemical potential derivatives, partial molar volumes, and isothermal compressibility of solution mixtures involving four components at finite concentrations using the Kirkwood–Buff ...
Kirkwood–Buff theory of molecular and protein association, aggregation, and cellular crowding

Gee, Moon Bae; Smith, Paul E. (2009)

An analysis of the effect of a cosolvent on the association of a solute in solution using the Kirkwood–Buff theory of solutions is presented. The approach builds on the previous results of Ben-Naim by extending the range ...
Label-free electrochemical impedance detection of kinase and phosphatase activities using carbon nanofiber nanoelectrode arrays

Li, Yifen; Syed, Lateef; Liu, Jianwei; Hua, Duy H.; Li, Jun (2012)

We demonstrate the feasibility of a label-free electrochemical method to detect the kinetics of phosphorylation and dephosphorylation of surface-attached peptides catalyzed by kinase and phosphatase, respectively. The ...
Local fluctuations in solution mixtures

Ploetz, Elizabeth A.; Smith, Paul E. (2011)

An extension of the traditional Kirkwood-Buff (KB) theory of solutions is outlined which provides additional fluctuating quantities that can be used to characterize and probe the behavior of solution mixtures. Particle-energy ...
Magnetic-Fe/Fe3O4-nanoparticle-bound SN38 as carboxylesterase-cleavable prodrug for the delivery to tumors within monocytes/macrophages

Wang, Hongwang; Shrestha, Tej B.; Basel, Matthew T.; Dani, Raj K.; Seo, Gwi-Moon; Balivada, Sivasai; Pyle, Marla M.; Prock, Heidy; Koper, Olga B.; Thapa, Prem S.; Moore, David; Li, Ping; Chikan, Viktor; Troyer, Deryl L.; Bossmann, Stefan H. (2012)

The targeted delivery of therapeutics to the tumor site is highly desirable in cancer treatment, because it is capable of minimizing collateral damage. Herein, we report the synthesis of a nanoplatform, which is composed ...
Novel triacsin C analogs as potential antivirals against rotavirus infections

Kim, Yunjeong; George, David; Prior, Allan M.; Prasain, Keshar; Hao, Shuanghong; Le, Duy D.; Hua, Duy H.; Chang, Kyeong-Ok (2012)

Recently our group has demonstrated that cellular triglycerides (TG) levels play an important role in rotavirus replication. In this study, we further examined the roles of the key enzymes for TG synthesis (lipogenesis) ...
A Pairwise preferential interaction model for understanding peptide aggregation

Kang, Myungshim; Smith, Paul E. (2010)

A pairwise preferential interaction model (PPIM), based on Kirkwood-Buff integrals, is developed to quantify and characterize the interactions between some of the functional groups commonly observed in peptides. The existing ...
Point-of-care routine rapid screening: the future of cancer diagnosis?

Bossmann, Stefan H.; Troyer, Deryl L. (2013)
Preferential interaction parameters in biological systems by Kirkwood-Buff theory and computer simulation

Smith, Paul E. (2007)

Recent results concerning the formulation and evaluation of preferential interactions in biological systems in terms of Kirkwood–Buff (KB) integrals are presented. In particular, experimental and simulated preferential ...
The quest for a molecular capsule assembled via halogen bonds

Aakeröy, Christer B.; Rajbanshi, Arbin; Metrangolo, Pierangelo; Resnati, Giuseppe; Parisi, Melchiorre F.; Desper, John; Pilati, Tullio (2012)

A halogen-bonded capsule is obtained via directed assembly of a rigid tetra(3-pyridyl) cavitand and a flexible tetra(4-iodotetrafluorophenyl) calix[4]arene. The pyridyl nitrogen atoms from one cavitand molecule interact ...
Recent applications of Kirkwood–Buff theory to biological systems

Pierce, Veronica; Kang, Myungshim; Aburi, Mahalaxmi; Weerasinghe, Samantha; Smith, Paul E. (2008)

The effect of cosolvents on biomolecular equilibria has traditionally been rationalized using simple binding models. More recently, a renewed interest in the use of Kirkwood–Buff (KB) theory to analyze solution mixtures ...
Redox potentials, laccase oxidation, and antilarval activities of substituted phenols

Prasain, Keshar; Nguyen, Thi D.T.; Gorman, Maureen J.; Barrigan, Lydia M.; Peng, Zeyu; Kanost, Michael R.; Syed, Lateef U.; Li, Jun; Zhu, Kun Yan; Hua, Duy H. (2012)

Laccases are copper-containing oxidases that are involved in sclerotization of the cuticle of mosquitoes and other insects. Oxidation of exogenous compounds by insect laccases may have the potential to produce reactive ...
Silver (I) coordination chemistry: from 1-D chains to molecular rectangles

Abul-Haj, Mohammad; Aakeröy, Christer B.; Desper, John (2013)

A series of silver(I) coordination compounds with the ligand 2-(4-pyridyl)imidazole 4-PyIm has been synthesized and crystallographically characterized in order to explore the role of counter ion, solvent and ligand charge ...
Simulated surface tensions of common water models

Chen, Feng; Smith, Paul E. (2007)

Initial simulated values of the surface tension for the SPC/E water model have indicated excellent agreement with experiment. More recently, differing values have been obtained which are significantly lower than previous ...

Now showing items 8-27 of 33

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