Peter Taylor - US grants

Peter Taylor is jointly funded by the Theoretical and Computational Chemistry Program in the Chemistry Division and the the New Technologies Program in the Advanced Scientific Computing Division to continue his research in the development and application of methods for the calculation of accurate structures, energetics, and properties of molecules. Methods will be developed for the computation of accurate, ab initio, small molecule, electronic wavefunctions using contracted Gaussian geminals (predetermined linear combinations of explicitly-correlated, two-particle, Gaussian basis functions). Geminal parameters for molecules will be extracted from optimized atomic wavefunctions. Scalable algorithms will be developed for implementation on parallel computers. Taylor asserts that two-electron basis sets offer much more rapid convergence and thus provide a route to higher accuracy for small systems, and a way to extend existing levels of accuracy to larger molecules. Applications include the determination of anharmonic frequencies and vibrational intensities for small molecules, and studies involving the electronic spectroscopy of organic and transition-metal systems and small elemental clusters. Orbital-based concepts and computational methods play a central role in modern chemical theory, but there is a practical limit to the accuracy attainable in orbital-based computations using existing supercomputers. The goal of this project is to develop improved computational methods using geminals (explicit functions of the coordinates of a pair of electrons) rather than orbitals. If successful, this will significantly increase the accuracy of theoretical predictions of gas phase reaction rates such as those required for improved computer models of the earth's atmosphere.

SES 0327696
Peter Taylor, University of Massachusetts, Boston
"Genes, Gestation, and Life Experiences: A Critical Comparison of Concepts and Methods Used in Analysis of Biosocial Development"

Everyone "knows" that genes and environment interact, but in this "Age of
DNA" genetics is often seen as the way to expose the important or root causes of behavior and disease or as the best route to effective therapeutic technologies. Several scientific currents, however, are bringing back into the picture environmental contributions in the development of behavioral and medical conditions over any individual's lifetime. This trend provides a wealth of potential issues and case material for science and technology studies (STS).
The particular project proposed centers on a comparison of the questions, concepts, and methods of three fields: Research on gestational programming, which has identified associations between nutrition during critical periods in utero and diseases of late life, including heart disease, diabetes, and death by suicide; Life events and difficulties research, which has exposed relationships between severe events and difficulties over a person's life course and the onset of mental or physical illness; and
Reciprocal causation models of IQ development in which there is a matching of traits and the changing environments in which traits develop so as to allow both high
heritability and large gains from one generation to the next.
These fields have been selected to expose the complexities of analyzing environmental contributions in development-in different ways the fields complicate the persistent contrasts: inborn and unchangeable versus environmental and changeable; and biological versus social. The project aims to show how the fields challenge both sides in longstanding debates about biological determinism and can also take discussion beyond the general dictates of developmental systems theory.
The impact of the study will derive from two kinds of publications:
1) Web-based teaching material and articles for a range of audiences in the tradition of critical commentary by scientists and some STS scholars on genetics and biological determinism, which will seek to stimulate deeper discussions about environmental contributions in development. These publications will also draw the attention of STS scholars to the area of environment and development in the Age of
DNA; and
2) Publications specifically for STS audiences illustrating the approach of entering the arena of possible STS questions in this general area through study of the concepts and methods used for analyzing developmental processes.
The first phase of the study focuses on the central researchers in the three fields-Barker (Gestational Programming), Brown and Harris (Life Events and Difficulties), and Flynn (Reciprocal Causation). Analysis of published literature will be supplemented by interviews with these researchers on key points in their conceptual-methodological development. The second phase of the study further elucidates the complexities of the environmental contributions in development through interviews with behavioral geneticists, scientific commentators on biological determinism, and other researchers concerning their views on the three fields and the reception of these fields in the United States.

This proposal requests funds to initiate a New England Workshop on Science and Social Change, hosted by the University of Massachusetts Boston but located at the Marine Biological Laboratory, Woods Hole, over a 4-5 day period in the spring. The innovative, interactive-intensive nature of these workshops, which will have about 12 participants, is designed to facilitate discussion and longer-term collaboration among college faculty who teach and write about interactions between scientific developments and social change.
The general impact of the project will derive from showing the following: scientists, science educators, and STS scholars can cross fertilize each other's work; academic workshops that allow participants to connect theoretical, pedagogical, practical, political, and personal aspects of the issue at hand can foster new projects and collaborations; and, productive workshops can be run at modest costs. The specific intellectual impact will depend on the theme of the workshop. The first workshop on "Complexities of environment and development in the Age of DNA" will foster critical commentary by scientists and STS scholars on genetics and biological determinism and seek to stimulate deeper discussions about environmental contributions in development.
Evaluation of the first workshop will provide a basis for requesting funding a second workshop.

A. Project Summary
Ecological Research and the Complexities of Participation in Social and Environmental Change
Partial funding is requested for two workshops on ecological restoration as social reconstruction. Collaborative generation of environmental knowledge and inquiry. The intellectual merit of these topics is related to a) the social shaping of science and the influence of science on social processes being firmly in the center and b) the topics opening up issues about complexities of social-environmental interactions that concern scientists, STS scholars, and
science educators. The choice of topics and the innovative, interactive character of the workshops are designed to attract participants who will develop knowledge, skills, and interest in promoting the social contextualization of science through interdisciplinary education and other activities. Participants will be sought from Science and Technology Studies (STS), the sciences, and science education and will include graduate students and more experienced scholars. The broader impact is primarily in education: participants will be required to submit new syllabi and curriculum units (primarily for college level
courses) or outreach activities related to their workshop topic within six months of its completion. These will be made available in an expanding compilation of Online Resources for Science-in-Society Education and Outreach. Formative and summative evaluations of the workshops will provide a basis for developing the workshop experience from the first year to the next and for establishing a model
of workshops that can be repeated, evolve in response to evaluations, and be adapted by participants.

Quantitative analysis in the study of heredity and in social sciences more generally could be transformed through attention to the possible heterogeneity of factors that underlie observed traits. It is understood in the sociology of science that ideas do not realize their transformative potential simply by being correct; rather, changes in the social structure of the field are needed if the inevitable resistance from the mainstream is to be overcome. Moreover, alternative research programs have to be opened up before many researchers begin to shift; critique is not sufficient for a dominant paradigm to be abandoned. What role can studies of science and society (S&S) have in such change? This Small Grant for Exploratory Research (SGER) proposal identifies a number of angles through which the PI and other S&S scholars might bring attention in research and policy to the implications of heterogeneity. Modest support would allow the PI to pursue two tracks through which novel ideas can "gestate" long enough to command attention, if not acceptance, by a wider audience. The first track would investigate four issues in S&S that extend the PI's recent work on heritability and heterogeneity, and it would subject these investigations at an early, work-in-progress stage to the scrutiny of appropriate audiences and workshops with a view to stimulating specialists to delve deeper into these issues, and mobilizing collaborations and associations to support one other in such emergent research. The second track would explore, through intensive week-long training and discussion visits, a number of scientific approaches that may contribute to developing empirically validated models of developmental pathways whose components are heterogeneous and differ among individuals at any one time and over generations. The combination of S&S investigations and engagement with scientists is designed to promote positive critique of heritability discourse, and to allow the PI to identify the place and direction of most leverage for the PI's unusual combination of interests and skills, which lie not only in S&S but also in quantitative analyses in the life sciences. The PI anticipates submission of a major research proposal on the basis of the SGER-supported work. The intellectual merit of the work lies in the development of ideas that have been overlooked or not well appreciated in the science and S&S studies of "genes and environment," despite the long and politically charged history of scientific and policy debates about the heritability of IQ test scores and genetic explanations of the differences between the mean scores for racial groups. The broader impact will be to move popular discussion beyond problematic ideas about the relative contribution of genes and environment to human traits, shed critical light on the persistent interest in explaining differences among the averages for groups defined on racial grounds, and stimulate scientific and S&S research on developmental pathways in ways that accommodate heterogeneity.