subject area of
- Accurate and efficient corrections for missing dispersion interactions in molecular Simulations Journal Article
- Airborne benzene exposures from cleaning metal surfaces with small volumes of petroleum solvents Journal Article
- An introduction to best practices in free energy calculations. Journal Article
- Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing Journal Article
- Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate Journal Article
- Biodegradation of aromatic compounds and TCE by a filamentous bacteria-dominated consortium Journal Article
- Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge Journal Article
- Catalytic reaction pathway for the mitogen-activated protein kinase ERK2 Journal Article
- Combination of LC/TOF-MS and LC/ion trap MS/MS for the identification of diphenhydramine in sediment samples Journal Article
- Common framework mutations impact antibody interfacial dynamics and flexibility Journal Article
- Computational Screening of Biomolecular Adsorption and Self-Assembly on Nanoscale Surfaces Journal Article
- Computational Study of the Effect of Glyoxal-Sulfate Clustering on the Henry's Law Coefficient of Glyoxal Journal Article
- Cryogenic Ion Spectroscopy of the Green Fluorescent Protein Chromophore in Vacuo Journal Article
- Cysteine and disulfide scanning reveals a regulatory alpha-helix in the cytoplasmic domain of the aspartate receptor Journal Article
- Cysteine and disulfide scanning reveals two amphiphilic helices in the linker region of the aspartate chemoreceptor Journal Article
- Determining equilibrium osmolarity in poly(ethylene glycol)/chondrotin sulfate gels mimicking articular cartilage Journal Article
- Deuterium kinetic isotope effects in microsolvated gas-phase E2 reactions Journal Article
- Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution Journal Article
- EVIDENCE FOR THE ROLE OF SOLVATED METAL HYDROXIDE IN THE HAMMERHEAD CLEAVAGE MECHANISM Journal Article
- Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols Journal Article
- Elucidating sequence and solvent specific design targets to protect and stabilize enzymes for biocatalysis in ionic liquids Journal Article
- Entropy in molecular recognition by proteins Journal Article
- Enzyme sheathing enables nanoscale solubilization of biocatalyst and dramatically increases activity in organic solvent Journal Article
- Equilibrium partitioning of a non-ionic surfactant and pentachlorophenol between water and a non-aqueous phase liquid Journal Article
- Excited-state charge transfer at a conical intersection: Effects of an environment Journal Article
- Fluorescence lifetime standards for time and frequency domain fluorescence spectroscopy Journal Article
- Functionalized Tricyclic Cytosine Analogues Provide Nucleoside Fluorophores with Improved Photophysical Properties and a Range of Solvent Sensitivities Journal Article
- GAAA TETRALOOP AND CONSERVED BULGE STABILIZE TERTIARY STRUCTURE OF A GROUP-I INTRON DOMAIN Journal Article
- Gas-Phase Reactions of Microsolvated Fluoride Ions: An Investigation of Different Solvents Journal Article
- Gas-phase photocatalytic oxidation of motor fuel oxygenated additives Journal Article
- Growth of Polythiophene/Perylene Tetracarboxydiimide Donor/Acceptor Shish-Kebab Nanostructures by Coupled Crystal Modification Journal Article
- HF acid ionization in water: The first step Journal Article
- Hierarchically structured microparticles formed by interfacial instabilities of emulsion droplets containing amphiphilic block copolymers Journal Article
- Hydrogen exchange solvent protection by an ATP analogue reveals conformational changes in ERK2 upon activation Journal Article
- INSITU ACTIVATION OF BIS-DIALKYLAMINOPHOSPHINES - A NEW METHOD FOR SYNTHESIZING DEOXYOLIGONUCLEOTIDES ON POLYMER SUPPORTS Journal Article
- Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics Journal Article
- Infrared spectra of SF6-center dot(H2O)(n) (n=1-3): Incipient reaction and delayed onset of water network formation Journal Article
- Interfacial tension of evaporating emulsion droplets containing amphiphilic block copolymers: Effects of solvent and polymer composition Journal Article
- Ion-pair reorganization regulates reactivity in photoredox catalysts Journal Article
- Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset Journal Article
- MTBE adsorption on all-silica beta zeolite Journal Article
- Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization Journal Article
- Minimum Energy Path to Membrane Pore Formation and Rupture Journal Article
- Nucleation and growth rates of poly(L-lactic acid) microparticles during precipitation with a compressed-fluid antisolvent Journal Article
- Overview of the SAMPL5 host-guest challenge: Are we doing better? Journal Article
- Photochemical fate of solvent constituents of Corexit oil dispersants Journal Article
- Photoisomerization for a model protonated Schiff base in solution: Sloped/peaked conical intersection perspective Journal Article
- Photon echo spectroscopy of porphyrins and heme proteins: Effects of quasidegenerate electronic structure on the peak shift decay Journal Article
- Physical stability of proteins in aqueous solution: Mechanism and driving forces in nonnative protein aggregation Journal Article
- Preparation of Active Proteins, Vaccines and Pharmaceuticals as Fine Powders using Supercritical or Near-Critical Fluids Journal Article
- Probing surface-adsorbate interactions through active particle dynamics Journal Article
- Process variable implications for residual solvent removal and polymer morphology in the formation of gentamycin-loaded poly(L-lactide) microparticles Journal Article
- Quantifying larval trematode infections in hosts: A comparison of method validity and implications for infection success Journal Article
- Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path Journal Article
- Reduction of metal ions by boranephosphonate DNA Journal Article
- STRUCTURE AND DYNAMICS OF THE NEUTROPHIL DEFENSINS NP-2, NP-5, AND HNP-1 - NMR-STUDIES OF AMIDE HYDROGEN-EXCHANGE KINETICS Journal Article
- SUB-MICROMETER-SIZED BIODEGRADABLE PARTICLES OF POLY(L-LACTIC ACID) VIA THE GAS ANTISOLVENT SPRAY PRECIPITATION PROCESS Journal Article
- SUPERCRITICAL FLUID EXTRACTIONS IN BIOTECHNOLOGY Journal Article
- Signaling domain of the aspartate receptor is a helical hairpin with a localized kinase docking surface: Cysteine and disulfide scanning studies Journal Article
- Single-Molecule Insights into Retention at a Reversed-Phase Chromatographic Interface Journal Article
- Solvation free energies of amino acid side chain analogs for common molecular mechanics water models Journal Article
- Solvent mediated interactions in the structure of the nucleosome core particle at 1.9 Å resolution Journal Article
- Solvent-Driven Reductive Activation of Carbon Dioxide by Gold Anions Journal Article
- Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach Journal Article
- Structural Order in Bulk Heterojunction Films Prepared with Solvent Additives Journal Article
- Structure of the Drosophila nucleosome core particle highlights evolutionary constraints on the H2A-H2B histone dimer Journal Article
- THE NUCLEAR-CODED SUBUNITS OF YEAST CYTOCHROME-C OXIDASE .1. FRACTIONATION OF THE HOLOENZYME INTO CHEMICALLY PURE POLYPEPTIDES AND THE IDENTIFICATION OF 2 NEW SUBUNITS USING SOLVENT-EXTRACTION AND REVERSED PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY Journal Article
- The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations Journal Article
- The solvation interface is a determining factor in peptide conformational preferences Journal Article
- Theoretical Study of O-O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer Journal Article
- Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy(2)(HOO)(RuORuIV)-O-IV(OH)bpy(2)](4+) -> [bpy(2)(O-2(-))(RuORuIII)-O-IV(OH2)bpy(2)](4+) Journal Article
- Use of F-19 NMR to probe protein structure and conformational changes Journal Article