nucleotide was increased, and, assuming that the product was derived from oligonucleotides and deoxyribonucleoside triphosphates, the synthesis amounted to 74% of the deoxyribonucleic acid primer. 4. The nucleotidyltransferase was inhibited and the lag phase extended by 3'-phosphoryl-terminal oligonucleotides from a splenic-deoxyribonuclease digest of deoxyribonucleic acid. 5. The compounds obt...

The thermally elicited structural and conformational transitions of the polynucleotide analog, poly(-)-2-[2-(thymin-l-yl)propanamido]propenoic acid, P(-YTDHA, have been studied using differential scanning calorimetry (DSC), differential thermal analysis (DTA), and thermogravmetric analysis (TGA). The differential scanning calorimetry curves obtained on solid P(-)TDHA samples exhibited five dist...

The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave−Redlich−Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms for the polar and quadrupolar contributions. The capabilities and limitations of the CPA model when it ...

Tautomeric rearrangements of a molecule lead to distinct equilibrated structural states of the same chemical compound that may differ significantly in molecular shape, surface, nature of functional groups, hydrogenbonding pattern and other derived molecular properties [1]. Especially for the structure-based pharmacophore modeling of ligand-protein complexes [2], knowledge of the most favorable ...

A modular and hierarchical self-assembly strategy using block copolymer blends (AB/B’C) with tunable supramolecular interactions is reported. By combining supramolecular assembly of hydrogenbonding units with controlled phase separation of diblock copolymers, highly ordered square arrays or hexagonal arrays of cylindrical domains were obtained formixtures of poly(ethylene oxide)-b-poly(styrene-...

Random copolymers consisting of n-butyl acrylate backbones with quadruple hydrogenbonding side chains based on 2-ureido-4[1H]-pyrimidinone (UPy) have been synthesized via controlled radical polymerization and postpolymerization functionalization. Through this synthetic strategy highUPymonomer content (15 mol %) can be reached while maintaining low polydispersity and excellent control over molec...

Low-energy conformers of five α-(1,4)and α-(1,6)-linked glucosyl trisaccharides were flexibly docked into the glucoamylase active site using AutoDock 2.2. To ensure that all significant conformational space was searched, the starting trisaccharide conformers for docking were all possible combinations of the corresponding disaccharide low-energy conformers. All docked trisaccharides occupied sub...

We have developed an evolutionary approach for the flexible docking that is now an important component of a rational drug design. This automatic docking tool, referred to as the GEMDOCK (Generic Evolutionary Method for DOCKing molecules), combines both global and local search strategies search mechanisms. GEMDOCK used a simple scoring function to recognize compounds by minimizing the energy of ...

We have investigated the energy transfer dynamics in a supramolecular linear polymer chain comprising oligofluorene (OF) energy donor units linked by quadruple hydrogenbonding groups, and oligophenylene (OPV) chain ends that act as energy acceptors. Using femtosecond spectroscopy, we followed the dynamics of energy transfer from the main chain of OF units to the OPV chain ends and simulated the...

Carbon dioxide is the major pollutant responsible for climate change, an unfortunate byproduct of powering our society with fossil fuels. There is currently great interest in applying renewable energy to capture and reduce CO2 to provide carbon-neutral fuels. This approach mimics natural photosynthesis, which utilizes CO2 for energy storage and as a structural building block. Achieving this goa...