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David A. Case

Chemistry & Chemical Biology Rutgers University, New Brunswick, New Brunswick, NJ, United States 
Theoretical chemistry of biomolecules
"David A. Case"

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James F. Harrison research assistant Michigan State
Thomas Joseph Pinnavaia research assistant Michigan State
Dudley R. Herschbach grad student 1977 Harvard
 (Theoretical studies on hemoglobin and on angular momentum polarization)
Martin Karplus grad student 1977 Harvard
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Samuel PP, Case DA. (2020) Atomistic simulations of heme dissociation pathways in human methemoglobins reveal hidden intermediates. Biochemistry
Samuel PP, White MA, Ou WC, et al. (2020) The Interplay between Molten Globules and Heme Disassociation Defines Human Hemoglobin Disassembly. Biophysical Journal
Cerutti DS, Case DA. (2019) Molecular Dynamics Simulations of Macromolecular Crystals. Wiley Interdisciplinary Reviews. Computational Molecular Science. 9
Nguyen C, Yamazaki T, Kovalenko A, et al. (2019) A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site. Plos One. 14: e0219473
Zhou H, Sathyamoorthy B, Stelling A, et al. (2019) Characterizing Watson-Crick versus Hoogsteen Base Pairing in a DNA-Protein Complex Using Nuclear Magnetic Resonance and Site-Specifically C- and N-Labeled DNA. Biochemistry
Giambasu GM, Case DA, York DM. (2019) Predicting site-binding modes of ions and water to nucleic acids using molecular solvation theory. Journal of the American Chemical Society
Lee TS, Cerutti DS, Mermelstein D, et al. (2018) GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features. Journal of Chemical Information and Modeling
Shi H, Clay MC, Rangadurai A, et al. (2018) Atomic structures of excited state A-T Hoogsteen base pairs in duplex DNA by combining NMR relaxation dispersion, mutagenesis, and chemical shift calculations. Journal of Biomolecular Nmr
Cerutti DS, Debiec KT, Case DA, et al. (2017) Links between the charge model and bonded parameter force constants in biomolecular force fields. The Journal of Chemical Physics. 147: 161730
Janowski PA, Moriarty NW, Kelley BP, et al. (2016) Improved ligand geometries in crystallographic refinement using AFITT in PHENIX. Acta Crystallographica. Section D, Structural Biology. 72: 1062-72
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