Solvation free energies of alcohols in water: temperature and pressure dependences

Solvation free energies μ* of amphiphilic species, methanol and 1,2-hexanediol, are obtained as a function of temperature or pressure based on molecular dynamics simulations combined with efficient free-energy calculation methods. In general, μ* of an amphiphile can be divided into Image ID:d3cp03799a-t1.gif and Image ID:d3cp03799a-t2.gif, the nonpolar and electrostatic contributions, and the former is further divided into Image ID:d3cp03799a-t3.gif and Image ID:d3cp03799a-t4.gif which are the work of cavity formation process and the free energy change due to weak, attractive interactions between the solute molecule and surrounding solvent molecules. We demonstrate that μ* of the two amphiphilic solutes can be obtained accurately using a perturbation combining method, which relies on the exact expressions for Image ID:d3cp03799a-t5.gif and Image ID:d3cp03799a-t6.gif and requires no simulations of intermediate systems between the solute with strong, repulsive interactions and the solute with the van der Waals and electrostatic interactions. The decomposition of μ* gives us several physical insights including that μ* is an increasing function of T due to Image ID:d3cp03799a-t7.gif, that the contributions of hydrophilic groups to the temperature dependence of μ* are additive, and that the contribution of the van der Waals attraction to the solvation volume is greater than that of the electrostatic interactions

Overexpression of UbcH10 alternates the cell cycle profile and accelerate the tumor proliferation in colon cancer

<p>Abstract</p> <p>Background</p> <p>UbcH10 participates in proper metaphase to anaphase transition, and abrogation of UbcH10 results in the premature separation of sister chromatids. To assess the potential role of UbcH10 in colon cancer progression, we analyzed the clinicopathological relevance of UbcH10 in colon cancer.</p> <p>Methods</p> <p>We firstly screened the expression profile of UbcH10 in various types of cancer tissues as well as cell lines. Thereafter, using the colon cancer cells line, we manipulated the expression of UbcH10 and evaluated the cell cycle profile and cellular proliferations. Furthermore, the clinicopathological significance of UbcH10 was immunohistologically evaluated in patients with colon cancer. Statistical analysis was performed using the student's t-test and Chi-square test.</p> <p>Results</p> <p>Using the colon cancer cells, depletion of UbcH10 resulted in suppression of cellular growth whereas overexpression of UbcH10 promoted the cellular growth and oncogenic cellular growth. Mitotic population was markedly alternated by the manipulation of UbcH10 expression. Immunohistochemical analysis indicated that UbcH10 was significantly higher in colon cancer tissue compared with normal colon epithelia. Furthermore, the clinicopathological evaluation revealed that UbcH10 was associated with high-grade histological tumors.</p> <p>Conclusion</p> <p>The results show the clinicopathological significance of UbcH10 in the progression of colon cancer. Thus UbcH10 may act as a novel biomarker in patients with colon cancer.</p