Research Output 1960 2018

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2018

A (+)-Larixol Congener with High Affinity and Subtype Selectivity toward TRPC6

Häfner, S., Burg, F., Kannler, M., Urban, N., Mayer, P., Dietrich, A., Trauner, D., Broichhagen, J. & Schaefer, M. Jan 1 2018 (Accepted/In press) In : ChemMedChem.

Research output: Contribution to journalArticle

Computer operating procedures
Lung
Reperfusion
Edema
Ischemia
Micrococcal Nuclease
Ionization
Protonation
Proteins
Molecular Dynamics Simulation

Adventures with RNA graphs

Schlick, T. Jan 1 2018 (Accepted/In press) In : Methods.

Research output: Contribution to journalArticle

Thermionic emission
RNA
Polynucleotides
Intake systems
Research laboratories

Allosteric Activation Dictates PRC2 Activity Independent of Its Recruitment to Chromatin

Lee, C. H., Yu, J. R., Kumar, S., Jin, Y., LeRoy, G., Bhanu, N., Kaneko, S., Garcia, B. A., Hamilton, A. D. & Reinberg, D. Jan 1 2018 (Accepted/In press) In : Molecular Cell.

Research output: Contribution to journalArticle

Chromatin
Mutation
Personnel Selection
Neoplasms
Clinical Trials
Reheat cycle
Quantum theory
Potential energy
quantum theory
Molecular dynamics

A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity

Dubay, K. H., Iwan, K., Osorio-Planes, L., Geissler, P. L., Groll, M., Trauner, D. & Broichhagen, J. Mar 16 2018 In : ACS Chemical Biology. 13, 3, p. 793-800 8 p.

Research output: Contribution to journalArticle

Carbonic Anhydrase II
Cysteine
Carbonic Anhydrases
Iron plating
Maleimides

Assessing Interactions between a Polytopic Membrane Protein and Lipid Bilayers Using Differential Scanning Calorimetry and Solid-State NMR

Banigan, J. R., Leninger, M., Her, A. S. & Traaseth, N. J. Mar 1 2018 In : Journal of Physical Chemistry B. 122, 8, p. 2314-2322 9 p.

Research output: Contribution to journalArticle

Differential Scanning Calorimetry
Lipid Bilayers
Membrane Lipids
Membrane Proteins
Phase Transition

Assessment of frequency drift on CEST MRI and dynamic correction: Application to gagCEST at 7 T

Windschuh, J., Zaiss, M., Ehses, P., Lee, J. S., Jerschow, A. & Regatte, R. R. Jan 1 2018 (Accepted/In press) In : Magnetic Resonance in Medicine.

Research output: Contribution to journalArticle

Articular Cartilage
Knee Joint
Magnetic Fields
Glycosaminoglycans
Healthy Volunteers

Azomethine Ylide Cycloaddition Approach toward Dendrobine: Synthesis of 5-Deoxymubironine C

Williams, B. M. & Trauner, D. Mar 16 2018 In : Journal of Organic Chemistry. 83, 6, p. 3061-3068 8 p.

Research output: Contribution to journalArticle

Cycloaddition
Cyclization
Carbon

BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: The nonequilibrium stratification

Wang, X., Tu, X., Zhang, J. Z. H. & Sun, Z. Jan 1 2018 In : Physical Chemistry Chemical Physics. 20, 3, p. 2009-2021 13 p.

Research output: Contribution to journalArticle

stratification
sampling
optimization
acceptability
free energy

Charge splitters and charge transport junctions based on guanine quadruplexes

Sha, R., Xiang, L., Liu, C., Balaeff, A., Zhang, Y., Zhang, P., Li, Y., Beratan, D. N., Tao, N. & Seeman, N. C. Feb 26 2018 (Accepted/In press) In : Nature Nanotechnology. p. 1-6 6 p.

Research output: Contribution to journalArticle

guanines
Charge transfer
DNA
Electric charge
Carrier transport

Chiroptical structure-property relations in cyclo[18]carbon and its in silico hydrogenation products

Murphy, V. L., Farfan, C. & Kahr, B. Jan 1 2018 (Accepted/In press) In : Chirality.

Research output: Contribution to journalArticle

Optical Rotation
Hydrogenation
Computer Simulation
Carbon
Electric dipole moments

Chromatin Fiber Folding Directed by Cooperative Histone Tail Acetylation and Linker Histone Binding

Bascom, G. D. & Schlick, T. Jan 1 2018 (Accepted/In press) In : Biophysical Journal.

Research output: Contribution to journalArticle

Acetylation
Histones
Chromatin
Islands
Intergenic DNA

Computational Alanine Scanning with Interaction Entropy for Protein-Ligand Binding Free Energies

Liu, X., Peng, L., Zhou, Y., Zhang, Y. & Zhang, J. Z. H. Mar 13 2018 In : Journal of Chemical Theory and Computation. 14, 3, p. 1772-1780 9 p.

Research output: Contribution to journalArticle

Slip forming
alanine
Free energy
Entropy
free energy

Computational Protein Design with Deep Learning Neural Networks

Wang, J., Cao, H., Zhang, J. Z. H. & Qi, Y. Dec 1 2018 In : Scientific Reports. 8, 1, 6349

Research output: Contribution to journalArticle

Neural networks
Proteins
Deep learning
Multilayer neural networks
Learning systems

Computational study of PCSK9-EGFA complex with effective polarizable bond force field

Chen, J., Duan, L., Ji, C. & Zhang, J. Z. H. Jan 15 2018 In : Frontiers in Molecular Biosciences. 4, JAN, 101

Research output: Contribution to journalArticle

LDL Receptors
Epidermal Growth Factor
Rails
Intake systems
Hydrogen

Conditional and Reversible Activation of Class A and B G Protein-Coupled Receptors Using Tethered Pharmacology

Podewin, T., Ast, J., Broichhagen, J., Fine, N. H. F., Nasteska, D., Leippe, P., Gailer, M., Buenaventura, T., Kanda, N., Jones, B. J., M'Kadmi, C., Baneres, J. L., Marie, J., Tomas, A., Trauner, D., Hoffmann-Röder, A. & Hodson, D. J. Feb 28 2018 In : ACS Central Science. 4, 2, p. 166-179 14 p.

Research output: Contribution to journalArticle

Peptides
Chemical activation
Proteins
Hormones
Unsaturated polymers

Construction of a DNA Origami Based Molecular Electro-optical Modulator

Wang, X., Li, C., Niu, D., Sha, R., Seeman, N. C. & Canary, J. W. Mar 14 2018 In : Nano Letters. 18, 3, p. 2112-2115 4 p.

Research output: Contribution to journalArticle

Optical signal processing
Light modulation
light modulation
Light modulators
Polyaniline

Design formalism for DNA self-assembly of polyhedral skeletons using rigid tiles

Ferrari, M. M., Cook, A., Houlihan, A., Rouleau, R., Seeman, N. C., Pangborn, G. & Ellis-Monaghan, J. Jan 31 2018 (Accepted/In press) In : Journal of Mathematical Chemistry. p. 1-28 28 p.

Research output: Contribution to journalArticle

Platonic solid
Self-assembly
Tile
Skeleton
Self assembly

Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

Cuendet, M. A., Margul, D. T., Schneider, E., Vogt-Maranto, L. & Tuckerman, M. E. Aug 21 2018 In : Journal of Chemical Physics. 149, 7, 072316

Research output: Contribution to journalArticle

Unsaturated polymers
Free energy
free energy
Control systems
Conformations

FINO2 initiates ferroptosis through GPX4 inactivation and iron oxidation

Gaschler, M. M. , Andia, A. A. , Liu, H. , Csuka, J. M. , Hurlocker, B. , Vaiana, C. A. , Heindel, D. W. , Zuckerman, D. S. , Bos, P. H. , Reznik, E. , Ye, L. F. , Tyurina, Y. Y. , Lin, A. J. , Shchepinov, M. S. , Chan, A. Y. , Peguero-Pereira, E. , Fomich, M. A. , Daniels, J. D. , Bekish, A. V. , Shmanai, V. V. & 4 others Kagan, V. E., Mahal, L. K., Woerpel, K. A. & Stockwell, B. R. May 1 2018 In : Nature Chemical Biology. 14, 5, p. 507-515 9 p.

Research output: Contribution to journalArticle

Iron
Lipid Peroxides
Hydroxyl Radical
Lipid Peroxidation
Glutathione

Glycosylated Peptoid Nanosheets as a Multivalent Scaffold for Protein Recognition

Battigelli, A., Kim, J. H., Dehigaspitiya, D. C., Proulx, C., Robertson, E. J., Murray, D. J., Rad, B., Kirshenbaum, K. & Zuckermann, R. N. Mar 27 2018 In : ACS Nano. 12, 3, p. 2455-2465 11 p.

Research output: Contribution to journalArticle

Nanosheets
Scaffolds (biology)
Scaffolds
carbohydrates
proteins

Hydrogen-bond structure dynamics in bulk water: Insights from: Ab initio simulations with coupled cluster theory

Liu, J., He, X., Zhang, J. Z. H. & Qi, L. W. Jan 1 2018 In : Chemical Science. 9, 8, p. 2065-2073 9 p.

Research output: Contribution to journalArticle

Intake systems
Angular distribution
Cluster analysis
Distribution functions
Molecular dynamics

Hydrophobic interactions modulate antimicrobial peptoid selectivity towards anionic lipid membranes

Andreev, K., Martynowycz, M. W., Huang, M. L., Kuzmenko, I., Bu, W., Kirshenbaum, K. & Gidalevitz, D. Jun 1 2018 In : Biochimica et Biophysica Acta - Biomembranes. 1860, 6, p. 1414-1423 10 p.

Research output: Contribution to journalArticle

Peptoids
Optical losses
Membrane Lipids
Hydrophobic and Hydrophilic Interactions
Unsaturated polymers

Interaction entropy for computational alanine scanning in protein–protein binding

Qiu, L., Yan, Y., Sun, Z., Song, J. & Zhang, J. Z. H. Mar 1 2018 In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 8, 2, e1342

Research output: Contribution to journalArticle

vaccines
Signal transduction
biochemistry
Biochemistry
Statistical mechanics

L-Malic acid crystallization: Polymorphism, semi-spherulites, twisting, and polarity

Yang, J., Hu, C. T., Shtukenberg, A. G., Yin, Q. & Kahr, B. Jan 1 2018 In : CrystEngComm. 20, 10, p. 1383-1389 7 p.

Research output: Contribution to journalArticle

Program debugging
spherulites
polymorphism
twisting
Polymorphism

Mix-and-Melt Colloidal Engineering

Hueckel, T. & Sacanna, S. Apr 24 2018 In : ACS Nano. 12, 4, p. 3533-3540 8 p.

Research output: Contribution to journalArticle

Orbital calculations
Common object request broker architecture (CORBA)
engineering
Rapid prototyping
Surface chemistry

Molecular dynamics based enhanced sampling of collective variables with very large time steps

Chen, P. Y. & Tuckerman, M. E. Jan 14 2018 In : Journal of Chemical Physics. 148, 2, 024106

Research output: Contribution to journalArticle

Free energy
Molecular dynamics
sampling
molecular dynamics
Sampling

Monitoring Molecular Transport across Colloidal Membranes

Silletta, E. V., Xu, Z., Youssef, M., Sacanna, S. & Jerschow, A. May 10 2018 In : Unknown Journal. 122, 18, p. 4931-4936 6 p.

Research output: Contribution to journalArticle

Nanoreactors
membranes
Membranes
Nanofiltration
Molecules

Multiple frequency saturation pulses reduce CEST acquisition time for quantifying conformational exchange in biomolecules

Leninger, M., Marsiglia, W. M., Jerschow, A. & Traaseth, N. J. May 1 2018 In : Journal of Biomolecular NMR. 71, 1, p. 19-30 12 p.

Research output: Contribution to journalArticle

Nucleic Acids
Biofilms
src Homology Domains
Phospholipases
Active Biological Transport

Mutational signatures reveal the role of RAD52 in p53-independent p21-driven genomic instability

Galanos, P. , Pappas, G. , Polyzos, A. , Kotsinas, A. , Svolaki, I. , Giakoumakis, N. N. , Glytsou, C. , Pateras, I. S. , Swain, U. , Souliotis, V. L. , Georgakilas, A. G. , Geacintov, N. , Scorrano, L. , Lukas, C. , Lukas, J. , Livneh, Z. , Lygerou, Z. , Chowdhury, D. , Sørensen, C. S. , Bartek, J. & 1 others Gorgoulis, V. G. Mar 16 2018 In : Genome biology. 19, 1, 37

Research output: Contribution to journalArticle

Genomic Instability
repair
genomics
annealing
Nucleotides

Ni-catalyzed two-component reductive dicarbofunctionalization of alkenes via radical cyclization

Kuang, Y., Wang, X., Anthony, D. & Diao, T. Jan 1 2018 In : Chemical Communications. 54, 20, p. 2558-2561 4 p.

Research output: Contribution to journalArticle

Blowout prevention
Zinc plating
Cyclization
Organometallics
Olefins

On the chiroptical properties of racemic crystals

Kahr, B., Martin, A. T. & Ernst, K. H. Jan 1 2018 (Accepted/In press) In : Chirality.

Research output: Contribution to journalArticle

Circular Dichroism
Dichroism
Optical Rotation
Crystals
Coordination Complexes

Optical Control of a Biological Reaction–Diffusion System

Glock, P., Broichhagen, J., Kretschmer, S., Blumhardt, P., Mücksch, J., Trauner, D. & Schwille, P. Feb 23 2018 In : Angewandte Chemie - International Edition. 57, 9, p. 2362-2366 5 p.

Research output: Contribution to journalArticle

Unsaturated polymers
Diffusion in liquids
Escherichia coli
Peptides
Proteins

Peptide-Based Fluorescent Probes for Deacetylase and Decrotonylase Activity: Toward a General Platform for Real-Time Detection of Lysine Deacylation

Rooker, D. R., Klyubka, Y., Gautam, R., Tomat, E. & Buccella, D. Jan 1 2018 (Accepted/In press) In : ChemBioChem.

Research output: Contribution to journalArticle

Fluorescent Dyes
Lysine
NAD
Peptides
Physiological Phenomena

Peptidomimetic-Based Multidomain Targeting Offers Critical Evaluation of Aβ Structure and Toxic Function

Kumar, S., Henning-Knechtel, A., Magzoub, M. & Hamilton, A. D. May 30 2018 In : Journal of the American Chemical Society. 140, 21, p. 6562-6574 13 p.

Research output: Contribution to journalArticle

Slip forming
Peptidomimetics
Aptitude
Poisons
Drug Design

Polarization in France

Kahr, B. Apr 1 2018 In : Chirality. 30, 4, p. 351-368 18 p.

Research output: Contribution to journalArticle

Vlasov equation
France
Polarization
Light
Search Engine

Preface: Special Topic on Nuclear Quantum Effects

Tuckerman, M. & Ceperley, D. Mar 14 2018 In : Journal of Chemical Physics. 148, 10, 102001

Research output: Contribution to journalArticle

Quantum electronics
quantum electronics
Quantum theory
Physics
quantum mechanics
electric vehicle
lithium
defect
electrode
magnetic field

Residue-specific free energy analysis in ligand bindings to JAK2

Zhou, Y., Liu, X., Zhang, Y., Peng, L. & Zhang, J. Z. H. Mar 1 2018 (Accepted/In press) In : Molecular Physics. p. 1-9 9 p.

Research output: Contribution to journalArticle

Janus Kinase 2
Janus
free energy
Ligands
ligands

Revisiting polarimetry near the isotropic point of an optically active, non-enantiomorphous, molecular crystal

Martin, A. T., Tan, M., Nichols, S. M., Timothy, E. & Kahr, B. Jan 1 2018 (Accepted/In press) In : Chirality.

Research output: Contribution to journalArticle

Molecular crystals
Optical Rotation
Polarimeters
Birefringence
Optical properties

Screw Dislocation Generation by Inclusions in Molecular Crystals

Zhong, X., Shtukenberg, A. G., Hueckel, T., Kahr, B. & Ward, M. D. Jan 3 2018 In : Crystal Growth and Design. 18, 1, p. 318-323 6 p.

Research output: Contribution to journalArticle

Molecular crystals
Screw dislocations
screw dislocations
Dislocations (crystals)
Cystines

Selective Synthesis of Divergolide i

Terwilliger, D. W. & Trauner, D. Feb 28 2018 In : Journal of the American Chemical Society. 140, 8, p. 2748-2751 4 p.

Research output: Contribution to journalArticle

Rifabutin
Mine ventilation
Naphthoquinones
Biomimetics
Cyclization

Self-organization in dipolar cube fluids constrained by competing anisotropies

Rossi, L., Donaldson, J. G., Meijer, J. M., Petukhov, A. V., Kleckner, D., Kantorovich, S. S., Irvine, W. T. M., Philipse, A. P. & Sacanna, S. Jan 1 2018 In : Soft Matter. 14, 7, p. 1080-1087 8 p.

Research output: Contribution to journalArticle

Dipole moment
Anisotropy
anisotropy
Fluids
fluids
Reactor startup
Nucleosomes
DNA Repair
Fault tolerance
Genome

Teaching an old scaffold new recognition tricks: Oligopyrrolamide antagonists of IAPP aggregation

Kumar, S., Vogel, M. C. & Hamilton, A. D. Jan 1 2018 In : Organic and Biomolecular Chemistry. 16, 5, p. 733-741 9 p.

Research output: Contribution to journalArticle

Islet Amyloid Polypeptide
polypeptides
Scaffolds
Teaching
education

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

Powers, A., Scribano, Y., Lauvergnat, D., Mebe, E., Benoit, D. M. & Bačić, Z. Apr 14 2018 In : Journal of Chemical Physics. 148, 14, 144304

Research output: Contribution to journalArticle

Intake systems
clathrates
Vibrational spectra
Hydrates
hydrates

Toward (-)-Enterocin: An Improved Cuprate Barbier Protocol to Overcome Strain and Sterical Hindrance

Rizzo, A. & Trauner, D. Apr 6 2018 In : Organic Letters. 20, 7, p. 1841-1844 4 p.

Research output: Contribution to journalArticle

Biomimetics
Streptomyces
Biological Products
cuprates
Anti-Bacterial Agents
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: Contribution to journalArticle

Tanning
Skin
Nuclear magnetic resonance
Tannins
Leather

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: Contribution to journalArticle

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