U.S.-Korea Cooperative Research on Hydration Free Energies  and Water Structure in Solutions of Solute Molecules
{'Code': '01090000', 'Directorate': {'LongName': 'Office Of The Director'}, 'Division': {'LongName': 'Office Of Internatl Science &Engineering'}}
{'SignBlockName': 'Gerald Edwards'}
This proposal requests funds to permit Dr. Harold A. Scheraga,                  Professor of Chemistry, Cornell University, to pursue with                      Dr. Mu Shik Jhon, Professor of Chemistry, Korea Advanced Institute              of Science and Technology (KAIST), for a period of 24 months, a                 program of research to determine the free energies of hydration of              model compounds that are prototypes of the side chain groups of                 proteins, and the free energies of interaction of various pairs of              these molecules in water.  In addition, the structure of water in               solutions of these model compounds will be investigated,                        especially the nature of the hydrogen-bond network.  An adaptive,               importance sampling Monte Carlo algorithm, together with empirical              pair-wise and three-body potentials based on ab initio quantum                  mechanical calculations, will be used.  The results of this phase               of the research will be used to calculate hydration free energies               and the most stable conformations of polypeptides and proteins in               aqueous solution.                                                                                                                                               This research project involves the use of statistical mechanical                and quantum mechanical calculations to determine the molecular                  geometry of polypeptides and proteins which are dissolved in                    water.  The research results will contribute to a better                        understanding of solution chemistry.  The collaborators are highly              respected scientists who have acquired considerable expertise in                the field of the project.  They have developed a research plan in               which responsibilities are shared, and the expertise of the one,                in quantum mechanics, and the other, in statistical mechanics,                  will be combined and brought to bear on a problem of mutual                     interest and mutual benefit.  This research problem is important,               not only to theoretical chemistry, but also to medical sciences,                where an understanding of protein and other biopolymer solutions                may have a bearing on thrombosis and other cardiovascular                       abnormalities.  This project is relevant to the objectives of the               U.S.-Korea Cooperative Science Program which seeks to increase the              level of cooperation between U.S. and Korean scientists and                     engineers through the exchange of scientific information, ideas,                skills, and techniques and through collaboration on problems of                 mutual benefit.
{'FirstName': 'Harold', 'LastName': 'Scheraga', 'EmailAddress': 'has5@cornell.edu', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Cornell University', 'CityName': 'Ithaca', 'ZipCode': '148502820', 'PhoneNumber': '6072555014', 'StreetAddress': '373 Pine Tree Road', 'CountryName': 'United States', 'StateName': 'New York', 'StateCode': 'NY'}
{'Code': '5942', 'Text': 'KOREA'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8705307.xml'}