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NEUTRON DIFFRACTION AND MD STUDIES OF THE STUDIES OF THE STRUCTURE OF AQUEOUS SOL

Award Number: R01GM063018
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 04/01/2002
PERIOD OF PERFORMANCE END DATE: 12/31/2010

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NEUTRON DIFFRACTION AND MD STUDIES OF THE STUDIES OF THE STRUCTURE OF AQUEOUS SOL - This proposed project will be the continuation of an on-going study of the structure of aqueous solutions of complex biomolecular solutes using a combination of MD simulations and neutron diffraction with isotopic substitution (NDIS) experiments. Although neutron diffraction is the most useful experimental method for the study of liquid structure, the complexity of the total scattering from a biomolecular solution has rendered such experiments very difficult to interpret in terms of specific structural details. The NDIS method was developed to help simplify the interpretation of this scattering, but for large asymmetric solutes such as sugars, the scattering still cannot be interpreted in terms of specific details since each substituted hydrogen atom is in a different environment. The present project has overcome this problem by using sugar solutes specifically substituted at only a single position, allowing the NDIS experiment to probe the atomic structuring around just a single atom. These still complicated specific structure factors can then be compared directly to those calculated from MD simulations, as a means of determining the accuracy of the simulations, and if the representation is good, the wealth of information available from the simulations can be used to interpret the experimental data in detail. This method has in effect opened a new field of structural analysis of complex molecules in aqueous solution. The proposed extension will apply these newly-developed procedures to further studies of structuring in aqueous solutions of additional important biological molecules. A new, experimental concentration-dependent analysis will allow the intermolecular solvation structure to be extracted separately from the intramolecular structure. Additional intramolecular structuring studies will be used to analyze hydrogen-bonding in solutes and the conformations of solutes and how they are affected by solvation. In addition to a systematic analysis of the biologically-important simple monosaccharides and their analogs, the technique will be extended to studies of amino acids, nucleotides, and other small biological solutes. This work is important for public health because of the importance of aqueous solvation in all biological systems, and in determining the functioning of biomolecules. Such basic information is essential in designing drug molecules and biological ligands and in understanding both disease mechanisms and the functioning of normal biological systems.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2010 ( Subtotal = $293,486 )
2010	2010	CORNELL UNIVERSITY	373 PINE ROAD	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	8	3/8/2010	NON-COMPETING CONTINUATION	$293,486
														Subtotal = $293,486

Issue Date FY: 2009 ( Subtotal = $296,450 )
2009	2009	CORNELL UNIVERSITY	373 PINE ROAD	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	7	1/8/2009	NON-COMPETING CONTINUATION	$266,805
2009	2009	CORNELL UNIVERSITY	373 PINE ROAD	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	001	7	3/31/2009	NON-COMPETING CONTINUATION	$29,645
														Subtotal = $296,450

Issue Date FY: 2008 ( Subtotal = $295,969 )
2008	2008	CORNELL UNIVERSITY, ENDOWED COLLEGES	EAST HILL PLAZA	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	6	12/21/2007	NON-COMPETING CONTINUATION	$295,969
														Subtotal = $295,969

Issue Date FY: 2007 ( Subtotal = $295,488 )
2007	2007	CORNELL UNIVERSITY, ENDOWED COLLEGES	EAST HILL PLAZA	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	5	12/15/2006	COMPETING CONTINUATION	$295,488
														Subtotal = $295,488

Issue Date FY: 2006 ( Subtotal = $81,078 )
2006	2006	CORNELL UNIVERSITY, COLLEGE OF AGRICULTURE & LIFE SCI	**	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	001	4	4/27/2006	SUPPLEMENT FOR EXPANSION	$81,078
														Subtotal = $81,078

Issue Date FY: 2005 ( Subtotal = $251,275 )
2005	2005	CORNELL UNIVERSITY, COLLEGE OF AGRICULTURE & LIFE SCI	**	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	4	4/20/2005	NON-COMPETING CONTINUATION	$251,275
														Subtotal = $251,275

Issue Date FY: 2004 ( Subtotal = $251,275 )
2004	2004	CORNELL UNIVERSITY, COLLEGE OF AGRICULTURE & LIFE SCI	**	ITHACA	NY	14850	TOMPKINS	USA	Biomedical Research and Research Training	000	3	3/31/2004	NON-COMPETING CONTINUATION	$251,275
														Subtotal = $251,275

Issue Date FY: 2003 ( Subtotal = $251,275 )
2003	2003	CORNELL UNIVERSITY, COLLEGE OF AGRICULTURE & LIFE SCI	**	ITHACA	NY	14850	TOMPKINS	USA	Cell Biology and Biophysics Research	000	2		NON-COMPETING CONTINUATION	$251,275
														Subtotal = $251,275

Issue Date FY: 2002 ( Subtotal = $253,040 )
2002	2002	CORNELL UNIVERSITY, COLLEGE OF AGRICULTURE & LIFE SCI	**	ITHACA	NY	14850	TOMPKINS	USA	Cell Biology and Biophysics Research	000	1	3/25/2002	NEW	$253,040
														Subtotal = $253,040

Grand Total All Awards = $2,269,336

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NEUTRON DIFFRACTION AND MD STUDIES OF THE STUDIES OF THE STRUCTURE OF AQUEOUS SOL

Award Number: R01GM063018

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 04/01/2002

PERIOD OF PERFORMANCE END DATE: 12/31/2010

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