William C. Swope  William C. Swope photo         

contact information

Macromolecular simulation and modeling
Almaden Research Center, San Jose, CA, USA


Professional Associations

Professional Associations:  American Chemical Society  |  American Physical Society (APS)


Dr. William Swope is a Research Staff Member in Science and Technology at the IBM Almaden Research Center. His research focuses on the development of methods for and applications of computational chemistry, the use of computer simulations and modeling to address issues related to molecular and materials properties. Dr. Swope has been heavily involved in helping to define and execute the protein folding science research components of the BlueGene research project. He maintains close contact with computational chemists in the pharmaceutical industry and with many academic scientists involved in the study of protein folding.

Dr. Swope received his A.B. degree in chemistry and physics from Harvard University in 1975, and his Ph.D. in theoretical chemistry from the University of California at Berkeley in 1979. He also performed postdoctoral research at Stanford University on the statistical mechanics of liquids and solutions before coming to IBM in 1982. Since joining IBM, he has been involved in a wide range of activities including hardware and software development, microcode development, mathematical function and scientific subroutine library development, technical writing, technical marketing support for high performance computing, and scientific and engineering data management.

In 1992, Dr. Swope entered the Research Division and lead the team that developed the classical statistical mechanical (molecular dynamics and Monte Carlo) capabilities of the Mulliken computational chemistry software package. He has most recently been involved in basic research related to protein conformational dynamics, including protein folding. Dr. Swope is a member of the American Chemical Society and the American Physical Society.

Dr. Swope's current research involves the simulation and modeling of star polymer molecules for applications relevant to targeted drug delivery. This involves computer simulations of polymer synthetic processes, simulations to elucidate the dependence of polymer composition, temperature and solvent properties on polymer conformational preferences, and simulations of drug uptake and binding.  

A list of Dr. Swope's publications can be found on Google Scholar.




Co-chair of symposium on Functional Polymers:  Connecting Modeling and Experment at 2015 American Chemical Society National Meeting

Chairman of symposium on Battery Science and Computational Chemistry at 2011 American Chemical Society National Meeting 

Chairman of the 2004 Gordon Research Conference in Computational Chemistry

Chairman, in March 2001, of the IBM-San Diego Supercomputing Center Protein Folding Workshop


Editor, in 2001, of special double issues of the peer-reviewed IBM Systems Journal (Volume 40) and the IBM Journal of Research and Development (Volume 45) on deep computing in the life sciences




Fundamentals of condensed matter physics and simulation Development of methods to treat problems in the liquid phase requiring the treatment of both quantum chemistry and molecular dynamics Molecular simulation of biological macromolecules, including protein folding thermodynamics and kinetics Development of Markov models to characterize protein folding kinetics and pathways Computational techniques for the determination of free energies from simulation Critical assessment of the predictive value of simulation methods Storage, annotation and management of technical data