A new noncatenated metal-organic framework containing pendant alcohol functionalities was synthesized. The alcohols were then post-synthetically converted to either lithium or magnesium alkoxides, with the incorporated metals anchored far from nodes or carboxylate functionalities. The metal alkoxide sites can be obtained stoichiometrically while maintaining the permanent porosity and large surf...

Experimental observations of the growth of more than one monolayer of Ge on Si(001) show a progression of effects beyond the (2×N) reconstruction which is seen at submonolayer coverages: a reduction in the value of N with coverage; formation of straight trenches of missing dimer vacancies; and formation of the (M × N) " patch " structure. We present tight binding calculations which investigate ...

We study static and dynamical properties that distinguish 2D crystals constrained to lie on a curved substrate from their flat-space counterparts. A generic mechanism of dislocation unbinding in the presence of varying Gaussian curvature is presented in the context of a model surface amenable to full analytical treatment. We find that glide diffusion of isolated dislocations is suppressed by a ...

One of the biggest challenges in the "in silico" screening of enzyme ligands is to have a protocol that could predict the ligand binding free energies. In our group we have developed a very simple screening function (referred to as solvent accessibility free energy of binding predictor, SAFE_p) which we have applied previously to the study of peptidic HIV-1 protease (HIV-1 PR) inhibitors and la...

Evaluating the specificity spectra of DNA binding molecules is a nontrivial challenge that hinders the ability to decipher gene regulatory networks or engineer molecules that act on genomes. Here we compare the DNA sequence specificities for different classes of proteins and engineered DNA binding molecules across the entire sequence space. These high-content data are visualized and interpreted...

In addition to their catalytic functions, cytosolic glutathioneS-transferases (GSTs) are a major reserve of high-capacity binding proteins for a large variety of physiological and exogenous non-substrate compounds. This ligandin function has implicated GSTs in numerous ligand-uptake, -transport and -storage processes. The binding of non-substrate ligands to GSTs can inhibit catalysis. In the pr...