George Shields, the Winslow Professor of Chemistry, published seven papers, some with Visiting Assistant Professor of Chemistry Karl Kirschner and others with 14 current students and alumni during the 2007-08 academic year.
The articles co-authored with Kirschner include "Computational Design and Experimental Discovery of an Anti-estrogenic Peptide Derived from Alpha-Fetoprotein" in the Journal of the American Chemical Society; "The Search for Low Energy Conformational Families of Small Peptides: Searching for Active Conformations of Small Peptides in the Absence of a Known Receptor" in the International Journal of Quantum Chemistry; "The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters" in Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, in a special issue devoted to water clusters; "Hydration of Atmospheric OCS with One to Four Water Molecules" in the Journal of Physical Chemistry A; "Ramachandran-type Plots for Glycosidic Linkages: Examples from Molecular Dynamics Simulations using the Glycam06 Force Field" in the Journal of Computational Chemistry; and "Thermodynamics of the Hydroxyl Radical Addition to Isoprene" in the Journal of Physical Chemistry B.
Student and alumni authors on the above papers include Sam Bono '00, Jennifer Derby '01, Jaime Skiba '02, Lorena Hernandez '03, Damien Ellens '03, Katrina Lexa '05, Ashley Deline '06, Heather Michael '07, Amanda Salisburg '08, Marco Allodi '08, Greg Hartt '08, and Katherine Alser '09. In addition Shields published "Experimental and theoretical study of the OH vibrational spectra and overtone spectroscopy of gas-phase vinylacetic acid" in the Journal of Physical Chemistry A with Meghan Dunn '06 and Veronica Vaida, Dunn's Ph.D. adviser at the University of Colorado at Boulder.
This summer Shields is working with Visiting Professor of Chemistry Thomas Castonguay, Co-Director of the Center for Molecular Design Karl Kirschner, Katherine Alser '09, Tom Morrell '10, and Alexa Ashworth '09, on research. Castonguay will assume responsibiltiy for the Hamilton group's direction in July, and they will collaborate on future projects.
On June 26, Shields presented "Computational Design of a Small Peptide that Inhibits Breast Cancer" at the Department of Defense's Breast Cancer Research Program Era of Hope meeting, in a symposium titled "A New Arsenal for Combating Breast Cancer." He also presented a poster, prepared by Katherine Alser '09, on his group's work in the Drug Discovery and Development poster session.
Shields presented 11 lectures during the year including "Undergraduates Using Computers to Design Breast Cancer Drugs," at Bates College and Colby College last fall. He presented a three-hour workshop titled "Computational Chemistry for the Maine Colleges," also at Colby. He presented "Computational Design of a Small Peptide that Inhibits Breast Cancer" at the Computational Biophysics with Chemical Accuracy Conference and the Drug Discovery: From Early Stage to the Clinic Conference, both held in Antigua in January. Shields made the same presentation at the University of Florida, Boston College and at the Mid-Hudson meeting of the American Chemical Society this past semester. He also presented "A Collaborative Approach to Successful Departmental Transformation" at the 25th annual Academic Chairpersons Conference in Orlando, and "Working with Undergraduates on Research: Cancer Drug Design and Modeling Atmospheric Chemistry Processes using Computational Methods" at Penn State.
The articles co-authored with Kirschner include "Computational Design and Experimental Discovery of an Anti-estrogenic Peptide Derived from Alpha-Fetoprotein" in the Journal of the American Chemical Society; "The Search for Low Energy Conformational Families of Small Peptides: Searching for Active Conformations of Small Peptides in the Absence of a Known Receptor" in the International Journal of Quantum Chemistry; "The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters" in Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, in a special issue devoted to water clusters; "Hydration of Atmospheric OCS with One to Four Water Molecules" in the Journal of Physical Chemistry A; "Ramachandran-type Plots for Glycosidic Linkages: Examples from Molecular Dynamics Simulations using the Glycam06 Force Field" in the Journal of Computational Chemistry; and "Thermodynamics of the Hydroxyl Radical Addition to Isoprene" in the Journal of Physical Chemistry B.
Student and alumni authors on the above papers include Sam Bono '00, Jennifer Derby '01, Jaime Skiba '02, Lorena Hernandez '03, Damien Ellens '03, Katrina Lexa '05, Ashley Deline '06, Heather Michael '07, Amanda Salisburg '08, Marco Allodi '08, Greg Hartt '08, and Katherine Alser '09. In addition Shields published "Experimental and theoretical study of the OH vibrational spectra and overtone spectroscopy of gas-phase vinylacetic acid" in the Journal of Physical Chemistry A with Meghan Dunn '06 and Veronica Vaida, Dunn's Ph.D. adviser at the University of Colorado at Boulder.
This summer Shields is working with Visiting Professor of Chemistry Thomas Castonguay, Co-Director of the Center for Molecular Design Karl Kirschner, Katherine Alser '09, Tom Morrell '10, and Alexa Ashworth '09, on research. Castonguay will assume responsibiltiy for the Hamilton group's direction in July, and they will collaborate on future projects.
On June 26, Shields presented "Computational Design of a Small Peptide that Inhibits Breast Cancer" at the Department of Defense's Breast Cancer Research Program Era of Hope meeting, in a symposium titled "A New Arsenal for Combating Breast Cancer." He also presented a poster, prepared by Katherine Alser '09, on his group's work in the Drug Discovery and Development poster session.
Shields presented 11 lectures during the year including "Undergraduates Using Computers to Design Breast Cancer Drugs," at Bates College and Colby College last fall. He presented a three-hour workshop titled "Computational Chemistry for the Maine Colleges," also at Colby. He presented "Computational Design of a Small Peptide that Inhibits Breast Cancer" at the Computational Biophysics with Chemical Accuracy Conference and the Drug Discovery: From Early Stage to the Clinic Conference, both held in Antigua in January. Shields made the same presentation at the University of Florida, Boston College and at the Mid-Hudson meeting of the American Chemical Society this past semester. He also presented "A Collaborative Approach to Successful Departmental Transformation" at the 25th annual Academic Chairpersons Conference in Orlando, and "Working with Undergraduates on Research: Cancer Drug Design and Modeling Atmospheric Chemistry Processes using Computational Methods" at Penn State.
