Theory of Biomolecular Structure and Dynamics
{'Code': '08070400', 'Directorate': {'Abbreviation': 'BIO', 'LongName': 'Direct For Biological Sciences'}, 'Division': {'Abbreviation': 'MCB', 'LongName': 'Div Of Molecular and Cellular Bioscience'}}
{'SignBlockName': 'Arthur Kowalsky', 'PO_EMAI': None, 'PO_PHON': None}
The objectives of the proposed work are to develop theoretical and              computational methods that can be used to interpret the behavior of             biological molecules, and to apply these methods to help explain the            activity of a variety of specific systems of biological interest.  A            major focus in the first area will be the combination of statistical            mechanical and molecular dynamics simulation techniques to produce              computational methods for predicting free energy changes associated with        the simultaneous variation of molecular composition and geometry.  Such         methods should be very useful for predicting how ligand-binding                 affinities and chemical reaction rates change with changes in molecular         composition, for example, and the proposed work includes developmental          studies aimed at making both these kinds of predictions practical.  The         new computational methods will be used to provide accurate and detailed         descriptions of the nature of molecular recognition in trypsin and its          mutants, in L-arabinose-binding protein, in antibodies, and in                  picornaviruses.  Also, methods for simulating activated processes will          be used to study solvent effects on the dynamics of conformational              transitions and ligand binding in different proteins.                                                                                                           This work should provide useful new tools for designing drug, enzymes           and other molecules for practical applications, and the deepening of            understanding of the activity of biological molecules.                                                                                                          This proposal was jointly review by the Biophysics Program, the Physical        Chemistry Program and the Biological Instrumentation Program and all            three programs will participate in the funding of this research project.
{'FirstName': 'James', 'LastName': 'McCammon', 'PI_MID_INIT': 'A', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'James A McCammon', 'EmailAddress': 'jmccammon@ucsd.edu', 'NSF_ID': '000448879', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Houston', 'CityName': 'HOUSTON', 'ZipCode': '772043067', 'PhoneNumber': '7137435773', 'StreetAddress': '4300 MARTIN LUTHER KING BLVD', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Texas', 'StateCode': 'TX', 'CONGRESSDISTRICT': '18', 'CONGRESS_DISTRICT_ORG': 'TX18', 'ORG_UEI_NUM': 'QKWEF8XLMTT3', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF HOUSTON SYSTEM', 'ORG_PRNT_UEI_NUM': None}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
[{'Code': '110700', 'Text': 'COMPUTATIONAL BIOLOGY ACTIVITI'}, {'Code': '114400', 'Text': 'Molecular Biophysics'}, {'Code': '195600', 'Text': 'STATISTICAL AND SIMULATIONS'}, {'Code': '914500', 'Text': 'SPECIAL PROGRAMS-RESERVE'}]
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1986&All=true', 'xml': '8618191.xml'}