tion, structure, and function of the cell. It discusses information about the nucleus, cytoplasm, and other organelles. Part IV focuses on cell regulation and the cell cycle. The concluding chapters discuss cell death, cell renewal, and cancer and introduce the consequences of defects in basic cell regulation mechanisms. The book is concise, and the text is succinct. It is accompanied by a webs...

Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and employed for the simulation of electrolytes in aqueous solution. The enzymatically catalysed hydroxylation of oleic acid is investigated by molecular dynami...

Molecular diffusion of polymer chains and low molecular weight constituents and impurities can be an important process in the formation and application of polymer composites. Molecular diffusion in polymer systems is a complex process which can be a strong function of temperature, concentration, polymer molecular weight and polymer morphology. During the last decade, significant advances have b...

Computational chemistry is a largely empirical field that makes predictions with substantial uncertainty. And yet the use of standard statistical methods to quantify this uncertainty is often absent from published reports. This article covers the basics of confidence interval estimation for molecular modeling using classical statistics. Alternate approaches such as non-parametric statistics and...

By using distributed computing techniques and a supercluster of more than 20,000 processors we simulated folding of a 20-residue Trp Cage miniprotein in atomistic detail with implicit GB/SA solvent at a variety of solvent viscosities (gamma). This allowed us to analyze the dependence of folding rates on viscosity. In particular, we focused on the low-viscosity regime (values below the viscosity...

Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are d...

A series of substituted N-(Benzylidineamine)-3-cycloalkylidine-thiosemicarbazide derivatives have been synthesized, characterized and evaluated for their antifungal and antibacterial activities. The newly synthesized compounds were characterized by IR, NMR, Mass and elemental analysis. All compounds were tested for antifungal and antibacterial activities. The preliminary results revealed that s...

c-Abl kinase is maintained in its normal inactive state in the cell through an assembled, compact conformation. We describe two chemical series that bind to the myristoyl site of the c-Abl kinase domain and stimulate c-Abl activation. We hypothesize that these molecules activate c-Abl either by blocking the C-terminal helix from adopting a bent conformation that is critical for the formation of...