• 55639 Citations
  • 94 h-Index
1969 …2020
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  • 3 Similar Profiles
Molecular Dynamics Simulation Medicine & Life Sciences
Molecular dynamics Chemical Compounds
Proteins Engineering & Materials Science
Nuclear magnetic resonance Chemical Compounds
Chemical shift Chemical Compounds
Solvation Chemical Compounds
Nucleic Acids Chemical Compounds
Free energy Chemical Compounds

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Projects 1991 2020

molecular dynamics
x rays
Potential energy surfaces
Computational chemistry
Quantum chemistry
Molecular mechanics
Quantum theory
Proteostasis Deficiencies
Drug Design
Protein Folding
Computational Biology
Molecular dynamics
Chemical shift
Nuclear magnetic resonance
Nucleic Acids

Research Output 1969 2019

Characterizing Watson-Crick versus Hoogsteen Base Pairing in a DNA-Protein Complex Using Nuclear Magnetic Resonance and Site-Specifically 13 C- and 15 N-Labeled DNA

Zhou, H., Sathyamoorthy, B., Stelling, A., Xu, Y., Xue, Y., Pigli, Y. Z., Case, D., Rice, P. A. & Al-Hashimi, H. M., Apr 16 2019, In : Biochemistry. 58, 15, p. 1963-1974 12 p.

Research output: Contribution to journalArticle

X ray crystallography
X Ray Crystallography
Chemical shift
Binding energy
Base Pairing
1 Citation (Scopus)
Nucleic acids
Binding sites
Nucleic Acids
3 Citations (Scopus)

Atomic structures of excited state A–T Hoogsteen base pairs in duplex DNA by combining NMR relaxation dispersion, mutagenesis, and chemical shift calculations

Shi, H., Clay, M. C., Rangadurai, A., Sathyamoorthy, B., Case, D. & Al-Hashimi, H. M., Apr 1 2018, In : Journal of biomolecular NMR. 70, 4, p. 229-244 16 p.

Research output: Contribution to journalArticle

Crystal atomic structure
Chemical shift
Excited states
Base Pairing
1 Citation (Scopus)

Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations

Kraus, J., Gupta, R., Yehl, J., Lu, M., Case, D., Gronenborn, A. M., Akke, M. & Polenova, T., Mar 22 2018, In : Journal of Physical Chemistry B. 122, 11, p. 2931-2939 9 p.

Research output: Contribution to journalArticle

Galectin 3
Molecular mechanics
Magic angle spinning
Quantum theory
1 Citation (Scopus)

Cryptic binding sites become accessible through surface reconstruction of the type I collagen fibril

Zhu, J., Hoop, C. L., Case, D. & Baum, J., Dec 1 2018, In : Scientific reports. 8, 1, 16646.

Research output: Contribution to journalArticle

Collagen Type I
Binding Sites
Atomic Force Microscopy
Molecular Dynamics Simulation