D
David A. Case
Researcher at Rutgers University
Publications - 369
Citations - 84216
David A. Case is an academic researcher from Rutgers University. The author has contributed to research in topics: Molecular dynamics & Solvation. The author has an hindex of 102, co-authored 364 publications receiving 74066 citations. Previous affiliations of David A. Case include University of Utah & Scripps Health.
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Collective NMR relaxation model applied to protein dynamics.
TL;DR: In this paper, a new dynamical model for the interpretation of nuclear magnetic resonance relaxation data is presented, which is based on a normal mode description, treating the low frequencies associated with collective motions as adjustable parameters to optimize agreement between calculated and experimental relaxation order parameters.
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Competitive interaction of monovalent cations with DNA from 3D-RISM.
George M. Giambaşu,Magdalena Gebala,Maria T. Panteva,Tyler Luchko,David A. Case,Darrin M. York +5 more
TL;DR: The ability of the three dimensional reference interaction site model (3D-RISM) to reproduce preferential interaction parameters determined from ion counting experiments for mixed alkali chlorides and dsDNA is tested.
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Molecular dynamics simulation of triclinic lysozyme in a crystal lattice.
TL;DR: The results provide helpful insight into the methodology of biomolecular crystal simulations and indicate directions for future work to obtain more accurate energy models for molecular dynamics.
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Influence of the coupling of interdomain and overall motions on NMR relaxation.
TL;DR: A formalism for dealing with motions (such as between “closed” and “open” states of an enzyme, or between conformers of a partially disordered system) where the shape of the molecule (and hence its rotational diffusion behavior) fluctuates is provided.
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Xα multiple scattering calculations on iron(II) porphine
TL;DR: In this paper, spin-restricted and spin-unrestricted Xα multiple scattering calculations are reported for iron porphine with D4h symmetry in the absence of axial ligands.