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  • Technique Simplifies Creation of Pure Colloidal Crystals
    Computer simulations suggest that pure photonic crystals could be created from a mixture in which colloidal particles are dispersed in a polymer melt.
  • Two Liquid Phases of Water
    Computer simulations can be used to explore what happens to water as it is cooled to temperatures below freezing. A recent study found that the supercooled liquid separates into two liquids with different densities.
  • Multiscale Analysis of Morphogen Gradients
    An NSF award by the Office of Emerging Frontiers in Research and Innovation supports work designed to address a fundamental question of developmental biology: what controls the spatial and temporal patterns of cell differentiation?
  • Chiral Symmetry Breaking in a Microscopic Model with Asymmetric Autocatalysis and Inhibition
    A simple lattice model of prochiral reactants, chiral products and inert solvent was formulated to study the kinetics of chiral symmetry breaking via asymmetric autocatalysis and inhibition, which have been proposed as key processes in the spontaneous emergence of chiral symmetry breaking in a prebiotic world.
  • ASTRO-FOLD: Protein Structure Prediction from First Principles
    ASTRO-FOLD, a first principles method for protein structure prediction, is based on an overall deterministic global optimization framework (αBB) coupled with a stochastic algorithm, conformational space annealing (CSA).
  • Automated Optimization-based Approach for 3D Characterization of Zeolite Porous Networks
    We have developed a new computational framework to fully characterize the three-dimensional porous structure of zeolites, microporous aluminosilicate crystals used in catalysis and separations.
  • Coal, Biomass, and Natural Gas to Liquid (CBGTL) Hybrid Energy System
    The United States transportation sector's dependence on petroleum has motivated efforts to discover alternative energy sources and processes to fulfill the nation's demand. A novel hybrid coal, biomass, and natural gas to liquid (CBGTL) process has been developed to produce gasoline, diesel, and kerosene in ratios consistent with the United States transportation demands.
  • Crosslinking the Core of Nanoparticles with Light
    Block copolymer nanoparticles undergo rapid thermal cycling in a polymerase chain reaction (PCR), including temperatures that reach as high as 95 °C. The high temperature treatment causes the nanoparticles to disassemble since the core of the particles is held together only by non-covalent forces.
  • De Novo and Hybrid Modified Protein Identification
    Using tandem mass spectrometry and mixed-integer linear optimization, a comprehensive list of proteins along with their corresponding post-translational modifications can be derived. Given a mixture of unknown proteins that may be post-translationally modified, liquid chromatography and tandem mass spectrometry (LC-MS/MS) is used to separate, ionize, and fragment the digested peptides from the mixture.
  • De Novo Protein Design
    De novo protein design seeks to determine the amino acid sequence or sequences that will fold into a given 3-dimensional template. One application of protein design is to discover novel peptide sequences that will bind with greater affinity than the native sequence to a target protein. Many computational tools are utilized to achieve this desired result.
  • Global Optimization of EPA-Extended Pooling Problems
    The pooling problem is a challenge seeking to maximize profit subject to feedstock availability, intermediate storage capacity, demand, and product specifications on a network of interconnected nodes. We have extended the pooling problem to incorporate the Environmental Protection Agency's Complex Emissions Model into the constraint set so that the final products comply with United States reformulated gasoline standards.
  • Borexino Solar Neutrino Detector
    A photo of the scintillator vessel and shroud inside Borexino Solar Neutrino Detector at Gran Sasso in Italy. The detector consists of nested nylon vessels fabricated at Princeton that hold liquid scintillator.
  • Ignition Front Dynamics  of a Parallel Flow Channel PEM Fuel Cell
    A comparison of the ignition front dynamics for co-current and counter-current flow of hydrogen and oxygen in a Parallel Flow Channel PEM fuel cell. The color scale is for the local current density as a function of the axial position from the hydrogen inlet.
  • Mechanisms of Failure of Thin Films
    Molecular simulation illustrating the mechanisms of failure of thin films of amorphous solid water in nano-scale confinement.
  • Microcin J25 Antimicrobial Peptide
    Microcin J25 is a small 21-residue antimicrobial peptide exhibiting an interesting "lasso" motif whereby the N-terminal glycine 1 is covalently bonded via a peptide bond to the glutamic acid 8 sidechain to form a loop through which the C-terminus is threaded and sterically locked in place by bulky aromatic groups either side of the ring.
  • Orientation Adopted by a Sphere-forming Block Copolymer Thin Film
    Color map of the orientation adopted by a sphere-forming block copolymer thin film following two sequential rotational shearing operations.
  • Solubility and Molecular Conformations of n-Alkane Chains in Water
    Isolated n-alkane chains in water serve as useful model systems in which to study the role of hydrophobicity in protein folding.
  • Solution-processed Organic Thin Film Transistors
    The channel region of solution-processed organic thin film transistors using triethylsilylethynyl anthradithiophene (TES-ADT)as the organic semiconductor. Grain size is controlled by the addition of fluorinated-TES-ADT, which acts as heterogeneous nuclei for TES-ADT crystallization.
  • Systematic Extraction of Dynamically Relevant Order Parameters
    Isolated n-alkane chains in water serve as useful model systems in which to study the role of hydrophobicity in protein folding. A nonlinear dimensionality reduction technique known as the diffusion map, was applied to long molecular dynamics simulations of n-alkane chains to systematically extract order parameters describing the slow, fundamental dynamics of the chain.