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Subject Areas on Research
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"Parallel Iterative Reaction Path Optimization in ab initio Quantum Mechanical/Molecular Mechanical Modeling of Enzyme Reaction"
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A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.
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A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.
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Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase.
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Ab initio based calculations of electron-transfer rates in metalloproteins.
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Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.
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Absolute temperature imaging using intermolecular multiple quantum MRI.
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Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
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Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.
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Analysis of hydrogen-bond interaction potentials from the electron density: Integration of noncovalent interaction regions.
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Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.
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Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality.
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Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation.
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Bacteriophage inactivation by UV-A illuminated fullerenes: role of nanoparticle-virus association and biological targets.
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Biochemistry and theory of proton-coupled electron transfer.
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Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.
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Characterization of restricted diffusion in uni- and multi-lamellar vesicles using short distance iMQCs.
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Characterizing aqueous solution conformations of a peptide backbone with theoretical analysis of the Raman optical activity spectra
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Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.
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Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.
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Communication: An exact short-time solver for the time-dependent Schrödinger equation.
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Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase.
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Conductive junctions with parallel graphene sheets.
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Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method.
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Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases.
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Dedicated breast computed tomography: volume image denoising via a partial-diffusion equation based technique.
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Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.
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Detection of subtle lung nodules: relative influence of quantum and anatomic noise on chest radiographs.
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Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 3-10, 16, 17).
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Development of next-generation photolabile copper cages with improved copper binding properties.
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Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies.
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Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.
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Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.
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Dynamics and transient absorption spectral signatures of the single-wall carbon nanotube electronically excited triplet state.
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Effect of steady illumination on the binding of carbon monoxide by carboxymethylated cytochrome c.
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Effects of undersampling on the proper interpretation of modulation transfer function, noise power spectra, and noise equivalent quanta of digital imaging systems.
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Elastic properties of single amylose chains in water: a quantum mechanical and AFM study.
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Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.
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Emission-tunable microwave synthesis of highly luminescent water soluble CdSe/ZnS quantum dots.
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Engineering nanometre-scale coherence in soft matter.
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Enhancing four-wave-mixing processes by nanowire arrays coupled to a gold film.
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Environmental Effects on Guanine-Thymine Mispair Tautomerization Explored with Quantum Mechanical/Molecular Mechanical Free Energy Simulations.
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Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy.
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Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.
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First observation of B(s)(0) → J/ψη and B(s)(0) → J/ψη'.
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First observation of the P-wave spin-singlet bottomonium states hb(1P) and hb(2P).
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Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
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Functional nanostructures from surface chemistry patterning.
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High-resolution, >1 GHz NMR in unstable magnetic fields.
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High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.
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Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.
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Hyperpolarized carbon-carbon intermolecular multiple quantum coherences.
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Identification of quantitative trait loci and a candidate locus for freezing tolerance in controlled and outdoor environments in the overwintering crucifer Boechera stricta.
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Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
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In vivo noninvasive detection of Brown Adipose Tissue through intermolecular zero-quantum MRI.
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Inhomogeneity-free heteronuclear iMQC.
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Isolating quantum coherences in structural imaging using intermolecular double-quantum coherence MRI.
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Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer
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Light-dependent magnetoreception: quantum catches and opponency mechanisms of possible photosensitive molecules.
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Liquid water simulations with the density fragment interaction approach.
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Magnetic resonance microscopic imaging based on high-order intermolecular multiple-quantum coherences.
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Manipulating unconventional CH-based hydrogen bonding in a methyltransferase via noncanonical amino acid mutagenesis.
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Markov state models based on milestoning
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Measurement of J/ψ azimuthal anisotropy in Au+Au collisions at sqrt[s(NN)]=200 GeV.
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Measurement of the detective quantum efficiency in digital detectors consistent with the IEC 62220-1 standard: Practical considerations regarding the choice of filter material.
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Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.
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Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.
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Model Peptide Studies Reveal a Mixed Histidine-Methionine Cu(I) Binding Site at the N-Terminus of Human Copper Transporter 1.
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Multi-spin echo spatial encoding provides three-fold improvement of temperature precision during intermolecular zero quantum thermometry.
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Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase.
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Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers.
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Ordering in granular-rod monolayers driven far from thermodynamic equilibrium.
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PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms.
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Probing near-infrared photorelaxation pathways in eumelanins and pheomelanins.
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Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.
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QM/MM model of the mouse olfactory receptor MOR244-3 validated by site-directed mutagenesis experiments.
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Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.
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Quantum computing at the frontiers of biological sciences.
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Quantum computing: chemistry from photons.
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Quantum mechanics simulation of protein dynamics on long timescale.
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Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
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Quantum noise properties of CT images with anatomical textured backgrounds across reconstruction algorithms: FBP and SAFIRE.
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Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods.
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Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
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Revealing noncovalent interactions.
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Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.
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S-N dissociation energies of S-nitrosothiols: on the origins of nitrosothiol decomposition rates.
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Search for quantum black hole production in high-invariant-mass lepton+jet final states using pp collisions at √s=8 TeV and the ATLAS detector.
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Sensing of molecules using quantum dynamics.
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Sequential quadratic programming method for determining the minimum energy path.
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Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface.
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Simultaneous acquisition of multiple orders of intermolecular multiple-quantum coherence images in vivo.
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Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.
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Structural and pH dependence of excited state PCET reactions involving reductive quenching of the MLCT excited state of [RuII(bpy)2(bpz)]2+ by hydroquinones.
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The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment.
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Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.
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Transient Hoogsteen base pairs in canonical duplex DNA.
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Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.
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Two-Electron Transfer Pathways.
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Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores.
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Ultrafast intermolecular zero quantum spectroscopy.
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Unraveling the stability of polypeptide helices: critical role of van der Waals interactions
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Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime.
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Why Are DNA and Protein Electron Transfer So Different?
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Keywords of People