Research Output 1960 2017

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2017

1H NMR study and multivariate data analysis of reindeer skin tanning methods

Zhu, L., Ilott, A. J., Del Federico, E., Kehlet, C., Klokkernes, T. & Jerschow, A. Apr 1 2017 In : Magnetic Resonance in Chemistry. 55, 4, p. 312-317 6 p.

Research output: Research - peer-reviewArticle

Tanning
Skin
Nuclear magnetic resonance
Leather
Tannins

ABC Supramolecular Triblock Copolymer by ROMP and ATRP

Lye, D. S., Xia, Y., Wong, M. Z., Wang, Y., Nieh, M. P. & Weck, M. Jun 13 2017 In : Macromolecules. 50, 11, p. 4244-4255 12 p.

Research output: Research - peer-reviewArticle

Atom transfer radical polymerization
Ring opening polymerization
Block copolymers
Styrenes
Bearings (structural)

Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

Felker, P. M. & Bačić, Z. Jan 9 2017 (Accepted/In press) In : Chemical Physics Letters.

Research output: Research - peer-reviewArticle

electric dipoles
assemblies
eigenvectors
dipoles
assembly

Additions of Organomagnesium Halides to α-Alkoxy Ketones: Revision of the Chelation-Control Model

Read, J. A., Yang, Y. & Woerpel, K. A. Jul 7 2017 In : Organic Letters. 19, 13, p. 3346-3349 4 p.

Research output: Research - peer-reviewArticle

Chelation
Ketones
alkoxyl radical
chelation
ketones

A device that operates within a self-assembled 3D DNA crystal

Hao, Y., Kristiansen, M., Sha, R., Birktoft, J. J., Hernandez, C., Mao, C. & Seeman, N. C. Aug 1 2017 In : Nature Chemistry. 9, 8, p. 824-827 4 p.

Research output: Research - peer-reviewArticle

DNA
Crystals
Dyes
Coloring Agents
X ray crystallography

Allylmagnesium Halides Do Not React Chemoselectively because Reaction Rates Approach the Diffusion Limit

Read, J. A. & Woerpel, K. A. Feb 17 2017 In : Journal of Organic Chemistry. 82, 4, p. 2300-2305 6 p.

Research output: Research - peer-reviewArticle

Carbonyl compounds
Reaction rates
Bearings (structural)
Aldehydes
Esters

An Electrochemical Biosensor with Dual Signal Outputs: Toward Simultaneous Quantification of pH and O2 in the Brain upon Ischemia and in a Tumor during Cancer Starvation Therapy

Liu, L., Zhao, F., Liu, W., Zhu, T., Zhang, J. Z. H., Chen, C., Dai, Z., Peng, H., Huang, J. L., Hu, Q., Bu, W. & Tian, Y. Aug 21 2017 In : Angewandte Chemie - International Edition. 56, 35, p. 10471-10475 5 p.

Research output: Research - peer-reviewArticle

Biosensors
Tumors
Brain
Hemin
Molecules

An Organic Semiconductor Organized into 3D DNA Arrays by “Bottom-up” Rational Design

Wang, X., Sha, R., Kristiansen, M., Hernandez, C., Hao, Y., Mao, C., Canary, J. W. & Seeman, N. C. 2017 In : Angewandte Chemie - International Edition. 56, 23, p. 6445-6448 4 p.

Research output: Research - peer-reviewArticle

Semiconducting organic compounds
Crystals
DNA
Oxidation-Reduction
Scaffolds

An α-helical peptidomimetic scaffold for dynamic combinatorial library formation

Busschaert, N., Thompson, S. & Hamilton, A. D. 2017 In : Chemical Communications. 53, 2, p. 313-316 4 p.

Research output: Research - peer-reviewArticle

Peptidomimetics
Hydrazones
Imines
Scaffolds

A Systems Biology Approach Identifies FUT8 as a Driver of Melanoma Metastasis

Agrawal, P., Fontanals-Cirera, B., Sokolova, E., Jacob, S., Vaiana, C. A., Argibay, D., Davalos, V., McDermott, M., Nayak, S., Darvishian, F., Castillo, M., Ueberheide, B., Osman, I., Fenyö, D., Mahal, L. K. & Hernando, E. Jun 12 2017 In : Cancer Cell. 31, 6, p. 804-819.e7

Research output: Research - peer-reviewArticle

Systems Biology
Melanoma
Neoplasm Metastasis
Neural Cell Adhesion Molecule L1
Glycomics

BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation

Sun, Z. X., Wang, X. H. & Zhang, J. Z. H. 2017 In : Physical Chemistry Chemical Physics. 19, 23, p. 15005-15020 16 p.

Research output: Research - peer-reviewArticle

sampling
optimization
Free energy
Sampling
free energy

Binuclear, High-Valent Nickel Complexes: Ni−Ni Bonds in Aryl–Halogen Bond Formation

Diccianni, J. B., Hu, C. & Diao, T. Mar 20 2017 In : Angewandte Chemie - International Edition. 56, 13, p. 3635-3639 5 p.

Research output: Research - peer-reviewArticle

Halogens
Nickel
Metals
Oxidation
Carbon

Bypassing the Kohn-Sham equations with machine learning

Brockherde, F., Vogt, L., Li, L., Tuckerman, M. E., Burke, K. & Müller, K. R. Dec 1 2017 In : Nature Communications. 8, 1, 872

Research output: Research - peer-reviewArticle

Proton transfer
Malondialdehyde
Electronic structure
Density functional theory
Learning systems

Cohesin Loss Eliminates All Loop Domains

Rao, S. S. P. , Huang, S. C. , Glenn St Hilaire, B. , Engreitz, J. M. , Perez, E. M. , Kieffer-Kwon, K. R. , Sanborn, A. L. , Johnstone, S. E. , Bascom, G. D. , Bochkov, I. D. , Huang, X. , Shamim, M. S. , Shin, J. , Turner, D. , Ye, Z. , Omer, A. D. , Robinson, J. T. , Schlick, T. , Bernstein, B. E. , Casellas, R. & 2 others Lander, E. S. & Aiden, E. L. Oct 5 2017 In : Cell. 171, 2, p. 305-320.e24

Research output: Research - peer-reviewArticle

cohesins
Genes
Chromosomes
Histones
Histone Code

Coil-helix and sheet-helix block copolymers via macroinitiation from telechelic ROMP polymers

Elacqua, E., Croom, A., Lye, D. S. & Weck, M. 2017 (Accepted/In press) In : Journal of Polymer Science, Part A: Polymer Chemistry.

Research output: Research - peer-reviewArticle

Ring opening polymerization
Block copolymers
Polymers
Anionic polymerization
Palladium

Computational search for aflatoxin binding proteins

Wang, Y., Liu, J., Zhang, L., He, X. & Zhang, J. Z. H. Oct 1 2017 In : Chemical Physics Letters. 685, p. 1-8 8 p.

Research output: Research - peer-reviewArticle

Aflatoxin B1
Aflatoxins
Carrier Proteins
proteins
Proteins

DDT Polymorphism and the Lethality of Crystal Forms

Yang, J., Hu, C. T., Zhu, X., Zhu, Q., Ward, M. D. & Kahr, B. 2017 (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Research - peer-reviewArticle

DDT
Polymorphism
Crystal structure
Crystals
Ethane

Dectin 1 activation on macrophages by galectin 9 promotes pancreatic carcinoma and peritumoral immune tolerance

Daley, D. , Mani, V. R. , Mohan, N. , Akkad, N. , Ochi, A. , Heindel, D. W. , Lee, K. B. , Zambirinis, C. P. , Pandian, G. S. D. B. , Savadkar, S. , Torres-Hernandez, A. , Nayak, S. , Wang, D. , Hundeyin, M. , Diskin, B. , Aykut, B. , Werba, G. , Barilla, R. M. , Rodriguez, R. , Chang, S. & 4 others Gardner, L., Mahal, L. K., Ueberheide, B. & Miller, G. Apr 10 2017 (Accepted/In press) In : Nature Medicine.

Research output: Research - peer-reviewArticle

Galectins
Immune Tolerance
Macrophage Activation
dectin 1
Pancreatic Carcinoma

Dependence of the Linker Histone and Chromatin Condensation on the Nucleosome Environment

Perišić, O. & Schlick, T. Aug 24 2017 In : Journal of Physical Chemistry B. 121, 33, p. 7823-7832 10 p.

Research output: Research - peer-reviewArticle

chromatin
deoxyribonucleic acid
condensation
Nucleosomes
Histones

Design, synthesis and biological evaluation of quinoline derivatives as HDAC class I inhibitors

Chen, C., Hou, X., Wang, G., Pan, W., Yang, X., Zhang, Y. & Fang, H. Jun 16 2017 In : European Journal of Medicinal Chemistry. 133, p. 11-23 13 p.

Research output: Research - peer-reviewArticle

Histone Deacetylase Inhibitors
Histone Deacetylases
quinoline
Derivatives
vorinostat

Diastereoselective silylene transfer reactions to chiral enantiopure alkenes: Effects of ligand size and substrate bias

Rotsides, C. Z. & Woerpel, K. A. 2017 In : Dalton Transactions. 46, 27, p. 8763-8768 6 p.

Research output: Research - peer-reviewArticle

Alkenes
Metals
Ligands
Substrates
Stereoselectivity

Dielectrophoretic assembly of dimpled colloids into open packing structures

Jia, Z., Sacanna, S. & Lee, S. S. 2017 In : Soft Matter. 13, 34, p. 5724-5730 7 p.

Research output: Research - peer-reviewArticle

colloids
assembly
Colloids
Electric fields
electric field strength

Diffusivity control of magnetic cube-particle chain by external magnetic field

Lee, S. H., Park, S. Y., Lee, Y. J., Yi, G. R., Sacanna, S. & Kim, D. H. Sep 25 2017 In : Applied Physics Letters. 111, 13, 132401

Research output: Research - peer-reviewArticle

diffusivity
magnetic fields
tuning

Direct folding simulation of helical proteins using an effective polarizable bond force field

Duan, L., Zhu, T., Ji, C., Zhang, Q. & Zhang, J. Z. H. 2017 In : Physical Chemistry Chemical Physics. 19, 23, p. 15273-15284 12 p.

Research output: Research - peer-reviewArticle

folding
field theory (physics)
proteins
simulation
Proteins

Double cone of eigendirections in optically active ethylenediammonium selenate crystals

Martin, A. T., Nichols, S. M., Li, S., Tan, M. & Kahr, B. 2017 In : Journal of Applied Crystallography. 50, p. 1117-1124 8 p.

Research output: Research - peer-reviewArticle

Selenic Acid
Birefringence
Cones
Crystals
Tensors

Dynamic Phenylalanine Clamp Interactions Define Single-Channel Polypeptide Translocation through the Anthrax Toxin Protective Antigen Channel

Ghosal, K., Colby, J. M., Das, D., Joy, S. T., Arora, P. S. & Krantz, B. A. Mar 24 2017 In : Journal of Molecular Biology. 429, 6, p. 900-910 11 p.

Research output: Research - peer-reviewArticle

Phenylalanine
Peptides
anthrax toxin
Hydrogen
Antigens

Effect of convection and B1 inhomogeneity on singlet relaxation experiments

Kharkov, B., Duan, X., Canary, J. W. & Jerschow, A. Nov 1 2017 In : Journal of Magnetic Resonance. 284, p. 1-7 7 p.

Research output: Research - peer-reviewArticle

inhomogeneity
convection
life (durability)
Experiments
Convection

Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations

Duan, L. L., Zhu, T., Li, Y. C., Zhang, Q. G. & Zhang, J. Z. H. Feb 3 2017 In : Scientific Reports. 7, 42223

Research output: Research - peer-reviewArticle

Binding energy
Molecular dynamics
Polarization
Computer simulation
Proteins
electric dipoles
eigenvectors
dimers
Dimers
dipoles

Elucidation of a four-site allosteric network in fibroblast growth factor receptor tyrosine kinases

Chen, H., Marsiglia, W. M., Cho, M. K., Huang, Z., Deng, J., Blais, S. P., Gai, W., Bhattacharya, S., Neubert, T. A., Traaseth, N. J. & Mohammadi, M. Feb 6 2017 In : eLife. 6, e21137

Research output: Research - peer-reviewArticle

Allosteric Site
Fibroblast Growth Factor Receptors
Protein-Tyrosine Kinases
Conformations
Phosphotransferases

Encapsulation of Isolated Luminophores within Supramolecular Cages

Handke, M., Adachi, T., Hu, C. & Ward, M. D. 2017 (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Research - peer-reviewArticle

Encapsulation
Quenching
Molecules
Zeolites
Fluorescein

End-Functionalized Palladium SCS Pincer Polymers via Controlled Radical Polymerizations

Lye, D. S., Cohen, A. E., Wong, M. Z. & Weck, M. 2017 (Accepted/In press) In : Macromolecular Rapid Communications.

Research output: Research - peer-reviewArticle

Palladium
Free radical polymerization
Polymers
Polymerization
Sulfur

Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential in Modeling Intrinsically Disordered Proteins

Gao, Y., Zhang, C., Zhang, J. Z. H. & Mei, Y. Feb 27 2017 In : Journal of Chemical Information and Modeling. 57, 2, p. 267-274 8 p.

Research output: Research - peer-reviewArticle

simulation
interaction
evaluation
Intrinsically Disordered Proteins
Proteins

Exponential growth and selection in self-replicating materials from DNA origami rafts

He, X., Sha, R., Zhuo, R., Mi, Y., Chaikin, P. M. & Seeman, N. C. Oct 1 2017 In : Nature Materials. 16, 10, p. 993-997 5 p.

Research output: Research - peer-reviewArticle

rafts
deoxyribonucleic acid
DNA
Seed
Lighting

Facilitation of DNA self-assembly by relieving the torsional strains between building blocks

Shen, W., Liu, Q., Ding, B., Zhu, C., Shen, Z. & Seeman, N. C. 2017 In : Organic and Biomolecular Chemistry. 15, 2, p. 465-469 5 p.

Research output: Research - peer-reviewArticle

relieving
self assembly
deoxyribonucleic acid
Self assembly
DNA

Fragment Quantum Mechanical Method for Large-Sized Ion-Water Clusters

Liu, J., Qi, L. W., Zhang, J. Z. H. & He, X. May 9 2017 In : Journal of Chemical Theory and Computation. 13, 5, p. 2021-2034 14 p.

Research output: Research - peer-reviewArticle

fragments
water
ions
Heavy ions
Water
caps
fractionation
energy
Fractionation
RNA

Generation effect of Newkome dendrimers on cellular uptake

Kaufman, E. A., Tarallo, R., Falanga, A., Galdiero, S. & Weck, M. Mar 24 2017 In : Polymer (United Kingdom). 113, p. 67-73 7 p.

Research output: Research - peer-reviewArticle

Dendrimers
Scaffolds
Scaffolds (biology)
Peptides
Cell-Penetrating Peptides

Guiding microscale swimmers using teardrop-shaped posts

Davies Wykes, M. S., Zhong, X., Tong, J., Adachi, T., Liu, Y., Ristroph, L., Ward, M. D., Shelley, M. J. & Zhang, J. 2017 In : Soft Matter. 13, 27, p. 4681-4688 8 p.

Research output: Research - peer-reviewArticle

microbalances
Swimming
rods
Direction compound
chemical fuels

Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq)

Dupuis, R., Benoit, M., Tuckerman, M. E. & Méheut, M. Jul 18 2017 In : Accounts of Chemical Research. 50, 7, p. 1597-1605 9 p.

Research output: Research - peer-reviewArticle

Fractionation
Isotopes
Lithium
Polymers
Experiments

Improving scoring-docking-screening powers of protein–ligand scoring functions using random forest

Wang, C. & Zhang, Y. Jan 30 2017 In : Journal of Computational Chemistry. 38, 3, p. 169-177 9 p.

Research output: Research - peer-reviewArticle

Random Forest
Docking
Scoring
Screening
Protein

Interaction Entropy for Computational Alanine Scanning

Yan, Y., Yang, M., Ji, C. G. & Zhang, J. Z. H. May 22 2017 In : Journal of Chemical Information and Modeling. 57, 5, p. 1112-1122 11 p.

Research output: Research - peer-reviewArticle

Alanine
Entropy
Scanning
Proteins
entropy

Interaction entropy for protein-protein binding

Sun, Z., Yan, Y. N., Yang, M. & Zhang, J. Z. H. Mar 28 2017 In : Journal of Chemical Physics. 146, 12, 124124

Research output: Research - peer-reviewArticle

Entropy
Proteins
Protein Binding
entropy
proteins

Kilobase Pair Chromatin Fiber Contacts Promoted by Living-System-Like DNA Linker Length Distributions and Nucleosome Depletion

Bascom, G. D., Kim, T. & Schlick, T. Apr 20 2017 In : Journal of Physical Chemistry B. 121, 15, p. 3882-3894 13 p.

Research output: Research - peer-reviewArticle

chromatin
genes
depletion
deoxyribonucleic acid
fibers

Magnetization transfer in a partly deuterated lyotropic liquid crystal by single- and dual-frequency RF irradiations

Lee, J. S., Regatte, R. R. & Jerschow, A. Aug 1 2017 In : Journal of Magnetic Resonance. 281, p. 141-150 10 p.

Research output: Research - peer-reviewArticle

liquid crystals
magnetization
irradiation
Liquid Crystals
Magnetization

Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

Sepehr, F., Liu, H., Luo, X., Bae, C., Tuckerman, M. E., Hickner, M. A. & Paddison, S. J. Jun 13 2017 In : Macromolecules. 50, 11, p. 4397-4405 9 p.

Research output: Research - peer-reviewArticle

Ammonium Compounds
Hydration
Block copolymers
Anions
Membranes

Multiscale Visualization and Quantitative Analysis of l -Cystine Crystal Dissolution

Adobes-Vidal, M., Shtukenberg, A. G., Ward, M. D. & Unwin, P. R. Apr 5 2017 In : Crystal Growth and Design. 17, 4, p. 1766-1774 9 p.

Research output: Research - peer-reviewArticle

Cystine
Dissolution
Visualization
Crystals
Chemical analysis