Research Output

2020

A Burst of Genetic Innovation in Drosophila Actin-Related Proteins for Testis-Specific Function

Schroeder, C. M., Valenzuela, J. R., Mejia Natividad, I., Hocky, G. M. & Malik, H. S., Mar 1 2020, In : Molecular Biology and Evolution. 37, 3, p. 757-772 16 p.

Research output: Contribution to journalArticle

Open Access

Accurate Visualization of Operating Commercial Batteries Using Specialized Magnetic Resonance Imaging with Magnetic Field Sensing

Romanenko, K., Kuchel, P. W. & Jerschow, A., Mar 10 2020, In : Chemistry of Materials. 32, 5, p. 2107-2113 7 p.

Research output: Contribution to journalArticle

A CURE Biochemistry Laboratory Module to Study Protein-Protein Interactions by NMR Spectroscopy

Marsiglia, W. M., Qamra, R., Jackson, K. M. & Traaseth, N. J., Feb 11 2020, In : Journal of Chemical Education. 97, 2, p. 437-442 6 p.

Research output: Contribution to journalArticle

Advances in imaging of understudied ions in signaling: A focus on magnesium

Lazarou, T. S. & Buccella, D., Aug 2020, In : Current Opinion in Chemical Biology. 57, p. 27-33 7 p.

Research output: Contribution to journalReview article

A Lipid Photoswitch Controls Fluidity in Supported Bilayer Membranes

Urban, P., Pritzl, S. D., Ober, M. F., Dirscherl, C. F., Pernpeintner, C., Konrad, D. B., Frank, J. A., Trauner, D., Nickel, B. & Lohmueller, T., Mar 17 2020, In : Langmuir. 36, 10, p. 2629-2634 6 p.

Research output: Contribution to journalArticle

AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-Clusters

Katigbak, J., Li, H., Rooklin, D. & Zhang, Y., Mar 23 2020, In : Journal of Chemical Information and Modeling. 60, 3, p. 1494-1508 15 p.

Research output: Contribution to journalArticle

A method for efficient calculation of thermal stability of proteins upon point mutations

Wang, B., Qi, Y., Gao, Y. & Zhang, J. Z. H., Apr 28 2020, In : Physical Chemistry Chemical Physics. 22, 16, p. 8461-8466 6 p.

Research output: Contribution to journalArticle

A modular approach for organizing dimeric coiled coils on peptoid oligomer scaffolds

Jiang, L. & Kirshenbaum, K., Mar 28 2020, In : Organic and Biomolecular Chemistry. 18, 12, p. 2312-2320 9 p.

Research output: Contribution to journalArticle

An accurate free energy estimator: Based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity

Huang, K., Luo, S., Cong, Y., Zhong, S., Zhang, J. Z. H. & Duan, L., May 21 2020, In : Nanoscale. 12, 19, p. 10737-10750 14 p.

Research output: Contribution to journalArticle

An Energy Optimization Strategy Based on the Perfect Conformation of Prolyl Endopeptidase for Improving Catalytic Efficiency

Li, X., Cong, Y., Ma, M., You, Z. N., Gao, B., Zhang, J. Z. H. & Zhang, L., May 6 2020, In : Journal of Agricultural and Food Chemistry. 68, 18, p. 5129-5137 9 p.

Research output: Contribution to journalArticle

A Photoswitchable Inhibitor of the Human Serotonin Transporter

Cheng, B., Morstein, J., Ladefoged, L. K., Maesen, J. B., Schiøtt, B., Sinning, S. & Trauner, D., May 6 2020, In : ACS Chemical Neuroscience. 11, 9, p. 1231-1237 7 p.

Research output: Contribution to journalArticle

Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy

Li, M., Teng, B., Lu, W. C. & Zhang, J. Z. H., Feb 1 2020, In : Journal of Molecular Modeling. 26, 2, 31.

Research output: Contribution to journalArticle

Bent into shape: Folded peptides to mimic protein structure and modulate protein function

Merritt, H. I., Sawyer, N. & Arora, P. S., Jan 1 2020, In : Peptide Science. 112, 1, e24145.

Research output: Contribution to journalReview article

Open Access

Better than CD: Eugénie Cotton (1881-1967)

Kahr, B., May 1 2020, In : Chirality. 32, 5, p. 652-660 9 p.

Research output: Contribution to journalArticle

Binding Modes of Small-Molecule Inhibitors to the EED Pocket of PRC2

Huang, D., Tian, S., Qi, Y. & Zhang, J. Z. H., Feb 4 2020, In : ChemPhysChem. 21, 3, p. 263-271 9 p.

Research output: Contribution to journalArticle

Bioinspired Synthesis of (−)-PF-1018

Quintela-Varela, H., Jamieson, C. S., Shao, Q., Houk, K. N. & Trauner, D., Mar 23 2020, In : Angewandte Chemie - International Edition. 59, 13, p. 5263-5267 5 p.

Research output: Contribution to journalArticle

Capillary Assembly of Liquid Particles

Shillingford, C., Kim, B. M. & Weck, M., Apr 1 2020, In : Small. 16, 16, 1907523.

Research output: Contribution to journalArticle

Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables

Cendagorta, J. R., Tolpin, J., Schneider, E., Topper, R. Q. & Tuckerman, M. E., May 7 2020, In : Journal of Physical Chemistry B. 124, 18, p. 3647-3660 14 p.

Research output: Contribution to journalArticle

Computational approaches to studying methylated H4K20 recognition by DNA repair factor 53BP1

Li, Z., Bao, J., Qi, Y. & Zhang, J. Z. H., Mar 21 2020, In : Physical Chemistry Chemical Physics. 22, 11, p. 6136-6144 9 p.

Research output: Contribution to journalArticle

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

Konrad, D. B., Savasci, G., Allmendinger, L., Trauner, D., Ochsenfeld, C. & Ali, A. M., Apr 8 2020, In : Journal of the American Chemical Society. 142, 14, p. 6538-6547 10 p.

Research output: Contribution to journalArticle

Covalent Targeting of Ras G12C by Rationally Designed Peptidomimetics

Yoo, D. Y., Hauser, A. D., Joy, S. T., Bar-Sagi, D. & Arora, P. S., Jun 19 2020, In : ACS Chemical Biology. 15, 6, p. 1604-1612 9 p.

Research output: Contribution to journalArticle

Crystals of Benzamide, the First Polymorphous Molecular Compound, Are Helicoidal

Shtukenberg, A. G., Drori, R., Sturm, E. V., Vidavsky, N., Haddad, A., Zheng, J., Estroff, L. A., Weissman, H., Wolf, S. G., Shimoni, E., Li, C., Fellah, N., Efrati, E. & Kahr, B., 2020, (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations

Chen, J., Pang, L., Wang, W., Wang, L., Zhang, J. Z. H. & Zhu, T., Mar 3 2020, In : Journal of Biomolecular Structure and Dynamics. 38, 4, p. 985-996 12 p.

Research output: Contribution to journalArticle

Designer DNA architecture offers precise and multivalent spatial pattern-recognition for viral sensing and inhibition

Kwon, P. S., Ren, S., Kwon, S. J., Kizer, M. E., Kuo, L., Xie, M., Zhu, D., Zhou, F., Zhang, F., Kim, D., Fraser, K., Kramer, L. D., Seeman, N. C., Dordick, J. S., Linhardt, R. J., Chao, J. & Wang, X., Jan 1 2020, In : Nature chemistry. 12, 1, p. 26-35 10 p.

Research output: Contribution to journalArticle

Determining Optimal Coarse-Grained Representation for Biomolecules Using Internal Cluster Validation Indexes

Wu, Z., Zhang, Y., Zhang, J. Z., Xia, K. & Xia, F., Jan 5 2020, In : Journal of Computational Chemistry. 41, 1, p. 14-20 7 p.

Research output: Contribution to journalArticle

Developing an effective polarizable bond method for small molecules with application to optimized molecular docking

Duan, G., Ji, C. & Zhang, J. Z. H., Apr 20 2020, In : RSC Advances. 10, 26, p. 15530-15540 11 p.

Research output: Contribution to journalArticle

Open Access

Directed Emission from Self-Assembled Microhelices

Helmbrecht, L., Tan, M., Röhrich, R., Bistervels, M. H., Kessels, B. O., Koenderink, A. F., Kahr, B. & Noorduin, W. L., Jun 1 2020, In : Advanced Functional Materials. 30, 26, 1908218.

Research output: Contribution to journalArticle

Discovery of new polymorphs of the tuberculosis drug isoniazid

Zhang, K., Fellah, N., Shtukenberg, A. G., Fu, X., Hu, C. & Ward, M. D., Apr 28 2020, In : CrystEngComm. 22, 16, p. 2705-2708 4 p.

Research output: Contribution to journalArticle

Discovery of Stable and Selective Antibody Mimetics from Combinatorial Libraries of Polyvalent, Loop-Functionalized Peptoid Nanosheets

Kim, J. H., Kim, S. C., Kline, M. A., Grzincic, E. M., Tresca, B. W., Cardiel, J., Karbaschi, M., Dehigaspitiya, D. C., Chen, Y., Udumula, V., Jian, T., Murray, D. J., Yun, L., Connolly, M. D., Liu, J., Ren, G., Chen, C. L., Kirshenbaum, K., Abate, A. R. & Zuckermann, R. N., Jan 28 2020, In : ACS nano. 14, 1, p. 185-195 11 p.

Research output: Contribution to journalArticle

Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules

Fellah, N., Shtukenberg, A. G., Chan, E. J., Vogt-Maranto, L., Xu, W., Li, C., Tuckerman, M. E., Kahr, B. & Ward, M. D., Apr 1 2020, In : Crystal Growth and Design. 20, 4, p. 2670-2682 13 p.

Research output: Contribution to journalArticle

DNA Nanotechnology at 40

Seeman, N. C., Mar 11 2020, In : Nano Letters. 20, 3, p. 1477-1478 2 p.

Research output: Contribution to journalComment/debate

Open Access

Efficient calculation of excess free energy of pure and mixed alcohol solutions

Li, C., Wang, B., Jia, X. & Zhang, J. Z. H., Jun 16 2020, In : Chemical Physics Letters. 749, 137397.

Research output: Contribution to journalArticle

Emergence of chromatin hierarchical loops from protein disorder and nucleosome asymmetry

Sridhar, A., Farr, S. E., Portella, G., Schlick, T., Orozco, M. & Collepardo-Guevara, R., Mar 31 2020, In : Proceedings of the National Academy of Sciences of the United States of America. 117, 13, p. 7216-7224 9 p.

Research output: Contribution to journalArticle

Encapsulation of the [Ru(bpy)3]2+luminophore in a unique hydrogen-bonded host framework

Handke, M., Wu, Y., Li, Y., Hu, C. T. & Ward, M. D., Jun 14 2020, In : CrystEngComm. 22, 22, p. 3749-3752 4 p.

Research output: Contribution to journalArticle

Entropic effect and residue specific entropic contribution to the cooperativity in streptavidin-biotin binding

Cong, Y., Huang, K., Li, Y., Zhong, S., Zhang, J. Z. H. & Duan, L., Apr 7 2020, In : Nanoscale. 12, 13, p. 7134-7145 12 p.

Research output: Contribution to journalArticle

Exploiting Existing Molecular Scaffolds for Long-Term COVID Treatment

Kumar, K. & Lupoli, T. J., 2020, (Accepted/In press) In : ACS Medicinal Chemistry Letters.

Research output: Contribution to journalArticle

Open Access

Formation of a lanthanoid complex shell on a nanoparticulate wax core

Kim, J. H., Koppolu, S., Akturk, E., Roth, E. & Walters, M. A., Sep 24 2020, In : Inorganica Chimica Acta. 510, 119725.

Research output: Contribution to journalArticle

Generalised magnetisation-to-singlet-order transfer in nuclear magnetic resonance

Bengs, C., Sabba, M., Jerschow, A. & Levitt, M. H., May 7 2020, In : Physical Chemistry Chemical Physics. 22, 17, p. 9703-9712 10 p.

Research output: Contribution to journalArticle

Open Access

How CuCl and CuCl2 Insert into C-N Bonds of Diazo Compounds: An Electronic Structure and Mechanistic Study

Li, F., Zhang, J. Z. & Xia, F., Mar 12 2020, In : Journal of Physical Chemistry A. 124, 10, p. 2029-2035 7 p.

Research output: Contribution to journalArticle

Identification of novel RNA design candidates by clustering the extended RNA-As-Graphs library

Jain, S., Zhu, Q., Paz, A. S. P. & Schlick, T., Jun 2020, In : Biochimica et Biophysica Acta - General Subjects. 1864, 6, 129534.

Research output: Contribution to journalArticle

Inhibition of Excision of Oxidatively Generated Hydantoin DNA Lesions by NEIL1 by the Competitive Binding of the Nucleotide Excision Repair Factor XPC-RAD23B

Kolbanovskiy, M., Shim, Y., Min, J. H., Geacintov, N. E. & Shafirovich, V., May 12 2020, In : Biochemistry. 59, 18, p. 1728-1736 9 p.

Research output: Contribution to journalArticle

Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets

Hou, X., Sun, J. P., Ge, L., Liang, X., Li, K., Zhang, Y. & Fang, H., Mar 15 2020, In : European journal of medicinal chemistry. 190, 112131.

Research output: Contribution to journalArticle

Inverse folding with RNA-As-Graphs produces a large pool of candidate sequences with target topologies

Jain, S., Tao, Y. & Schlick, T., Mar 1 2020, In : Journal of Structural Biology. 209, 3, 107438.

Research output: Contribution to journalArticle

Ionic solids from common colloids

Hueckel, T., Hocky, G. M., Palacci, J. & Sacanna, S., Apr 23 2020, In : Nature. 580, 7804, p. 487-490 4 p.

Research output: Contribution to journalArticle