The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in enzymatic reactions. The calculation is carried out using thermodynamic integration with respect to the mass of the isotopes and a path integr...

The human Rad50 protein, classified as a structural maintenance of chromosomes (SMC) family member, is complexed with Mre11 (R/M) and has important functions in at least two distinct double-strand break repair pathways. To find out what the common function of R/M in these pathways might be, we investigated its architecture. Scanning force microscopy showed that the complex architecture is disti...

The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid devia...

It is pointed out that translational and (overall) rotational motions provide the important entropic driving force for enzymic and intramolecular rate accelerations and the chelate effect; internal rotations and unusually severe orientational requirements are generally of secondary importance. The loss of translational and (overall) rotational entropy for 2 --> 1 reactions in solution is ordina...

The phosphoglyceric acid mutases from Baker’s yeast and rabbit skeletal muscle have been crystallized or highly purified in this laboratory, and a comparative study of the kinetic and molecular properties has been conducted (l-3). The phosphoglyceric acid mutases from these two sources as well as from many others (2, 4) are stimulated by catalytic amounts of 2,3-diphosphoglyceric acid, as was o...

Optically active, amphiphilic poly(meta-phenylene ethynylene)s (PPEa) bearing L- or D-alanine-derived oligo(ethylene glycol) side chains connected to the backbone via amide linkages were prepared by microwave-assisted polycondensation. PPEa's exhibited an intense Cotton effect in the π-conjugated main-chain chromophore regions in various polar and nonpolar organic solvents due to a predominantl...

The interaction of circulating platelets with the vessel wall involves a process of cell catch and release, regulating cell rolling, skipping, or firm adhesion and leading to thrombus formation in flowing blood. In this regard, the interaction of platelet glycoprotein Ibalpha (GPIbalpha) with its adhesive ligand, vWF, is activated by shear force and critical for platelet adhesion to the vessel ...

A recently reported intermolecular potential for SF6, featuring exchange, dispersion, and electrostatic terms, is used to determine minimum energy structures of homogeneous SF6 clusters up to the decamer. By adding appropriate interaction terms, also structures of mixed (SF6)2-Arn clusters are calculated. A second order line shift formalism, treating the anharmonic intramolecular force field an...

We compute the full harmonic vibrational spectrum and eigenmodes of a DNA oligomer, d(C-G)3, in optimized B and Z conformations in various ionic environments (0.01-5.0 M NaCl). The statistical interactions of DNA with the diffuse ionic cloud surrounding it in solution are approximately represented within the potential of mean force framework. The lowest eigenfrequency of the B conformation is f...

The electrical conductivity via peptide networks was measured using conductive probe atomic force microscopy, where the tryptophan-containing peptide network (composed of Phe-Trp dipeptides) exhibited a superior (5 fold) conductivity in comparison to an all phenylalanine network (composed of Phe-Phe dipeptides). These results are in line with previous spectroscopic measurements exploring intram...