The broad, long term objectives of this research are to develop the next generation of crystallography, viz., one founded directly upon quantum mechanics, and applicable to proteins and DNA.
Our specific aim i s the quantum crystallography of the biologically important protein insulin. The impact of this, includes having for the first time the quantum geometrical and electronic structure of the insulin molecule, but also a methodology that will be generally applicable to proteins and DNA, and the drug molecules with which they interact. Such information impacts directly upon health implications of biochemistry through applications, which follow upon knowledge of molecular structure & function. Quantum Crystallography delivers both geometrical structure, the determining factor which underlies the possibility of :lock & key"""""""" molecular interactions, and electronic structure which determines the strength and mechanisms of such interactions. The importance of this for rational drug design would be enormous. Our research design is based upon the quantum mechanical realization that atomic orbital overlap decreases rapidly with interatomic distance. This """"""""near-sightedness"""""""" of orbitals leads to a description of a whole biological molecule in terms of the sum of its parts, called kernels. The quantum description requires only the kernels and a few atoms in their neighborhood altogether called fragments. Thus, quantum mechanics of giant molecules, e.g., proteins and DNA, is rigorously reduced to knowledge of their fragments, vastly simplifying both experimental and theoretical components of their crystal structure. The fragment concept applies equally to the crystallographic X-ray refinement of structure and its ab initio calculation from the Schrodinger equation. Comparison of the two cases ensures accuracy of results. In either cases the time involved increases essentially linearly with complexity, thus making the quantum properties of biological molecules practicably attainable.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Minority Biomedical Research Support - MBRS (S06)
Project #
1S06GM060654-01
Application #
6313801
Study Section
Minority Programs Review Committee (MPRC)
Project Start
2000-04-01
Project End
2004-03-31
Budget Start
Budget End
Support Year
1
Fiscal Year
2000
Total Cost
$59,461
Indirect Cost
Name
Hunter College
Department
Type
DUNS #
City
New York
State
NY
Country
United States
Zip Code
10065
Luine, Victoria; Gomez, Juan; Beck, Kevin et al. (2017) Sex differences in chronic stress effects on cognition in rodents. Pharmacol Biochem Behav 152:13-19
Gupta, Rupal; Huang, Wenlin; Francesconi, Lynn C et al. (2017) Effect of positional isomerism and vanadium substitution on 51V magic angle spinning NMR Spectra Of Wells-Dawson polyoxotungstates. Solid State Nucl Magn Reson 84:28-33
Luine, Victoria (2016) Estradiol: Mediator of memories, spine density and cognitive resilience to stress in female rodents. J Steroid Biochem Mol Biol 160:189-95
Luine, Victoria (2015) Recognition memory tasks in neuroendocrine research. Behav Brain Res 285:158-64
Frankfurt, Maya; Luine, Victoria (2015) The evolving role of dendritic spines and memory: Interaction(s) with estradiol. Horm Behav 74:28-36
DeCicco, Jennifer M; O'Toole, Laura J; Dennis, Tracy A (2014) The late positive potential as a neural signature for cognitive reappraisal in children. Dev Neuropsychol 39:497-515
Luine, Victoria N (2014) Estradiol and cognitive function: past, present and future. Horm Behav 66:602-18
Garcia, Miguel; Ray, Sibnath; Brown, Isaiah et al. (2014) PakD, a putative p21-activated protein kinase in Dictyostelium discoideum, regulates actin. Eukaryot Cell 13:119-26
O'Toole, Laura J; DeCicco, Jennifer M; Berthod, Samantha et al. (2013) The N170 to angry faces predicts anxiety in typically developing children over a two-year period. Dev Neuropsychol 38:352-63
Garcia, Rebecca; Nguyen, Liem; Brazill, Derrick (2013) Dictyostelium discoideum SecG interprets cAMP-mediated chemotactic signals to influence actin organization. Cytoskeleton (Hoboken) 70:269-80

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