Our previous study using proteomic profiling demonstrated significant up-regulation of Septin1, a conserved family of GTPase proteins, in oral squamous-cell carcinoma (OSCC)-derived cell lines. In the current study, to determine the potential involvement of Septin1 in oral carcinogenesis, we evaluated the state of septin1 protein/mRNA expression in OSCC-derived cell lines, oral premalignant les...

Floyd’s Operator Precedence languages (OPLs) were originally introduced to support deterministic parsing of programming languages [11]; then, interest in them decayed for several decades, probably due to the advent of more expressive grammars, such as LR ones which also allow for efficient deterministic parsing. Recently, however, we renewed our interest in this family of languages on the basis...

In order to improve the nutritional value and quality of steamed bread, promote industrial development whole-grain food industry, a texture analyzer was used study effects cultivars whole foxtail millet flour (WFMF) on Chinese bread (CSB). Orthogonal partial least squares discriminant analysis (OPLS-DA) also conducted. The addition different WFMF significantly altered height–diameter ratio, spe...

In the past few years, the sol-gel polycondensation technique has been increasingly employed with great success as an alternative approach to the preparation of molecularly imprinted materials (MIMs). The main aim of this study was to study, through a series of molecular dynamics (MD) simulations, the selectivity of an imprinted silica xerogel towards a new template-the (±)-2-(P-Isobutylphenyl)...

Halogen bonding, due to its directionality and tunable strength, is being increasingly utilized in self-assembling materials and crystal engineering. Using density functional theory (DFT) and molecular mechanics (OPLS/CM1Ax) calculations, multiply halogen bonded complexes of brominated imidazole and pyridine are investigated along with their potential in construction of self-assembling architec...

Recent literature extended the analysis of ω-languages from the regular ones to various classes of languages with “visible syntax structure”, such as visibly pushdown languages (VPLs). Operator precedence languages (OPLs), instead, were originally defined to support deterministic parsing and exhibit interesting relations with these classes of languages: OPLs strictly include VPLs, enjoy all rel...

We studied the microsecond folding dynamics of three beta hairpins (Trp zippers 1-3, TZ1-TZ3) by using temperature-jump fluorescence and atomistic molecular dynamics in implicit solvent. In addition, we studied TZ2 by using time-resolved IR spectroscopy. By using distributed computing, we obtained an aggregate simulation time of 22 ms. The simulations included 150, 212, and 48 folding events at...

All-atom molecular dynamics computer simulations were used to blindly predict the hydration free energies of a range of small molecules as part of the SAMPL4 challenge. Compounds were parametrized on the basis of the OPLS-AA force field using three different protocols for deriving partial charges: (1) using existing OPLS-AA atom types and charges with minor adjustments of partial charges on equ...

We report here a test of the Semi-Explicit Assembly (SEA) model in the solvation free energy category of the SAMPL3 blind prediction event (summer 2011). We tested how dependent the SEA results are on the chosen force field by performing calculations with both the General Amber and OPLS force fields. We compared our SEA results with full molecular dynamics simulations in explicit solvent. Of th...