Former group members
| Name | Current Position |
| Ye Che | Senior Scientist, Pfizer |
| Wenjun Zheng | Assistant Professor, University of Buffalo, Department of Physics |
| Jeffery Klauda | Assistant Professor, University of Maryland, Department of Chemical and Biomedical Engineering |
| Pradip Biswas | Assistant Professor, Tougaloo University, Department of Physics |
| George Stan | Assistant Professor, University of Cincinnati, Department of Chemistry |
| Jhih-Wei Chu | Assistant Professor, University of California Berkeley, Department of Chemical Engineering |
| Deb Das | Staff Scientist, National Cancer Institute, NIH |
| Eric Billings | Director, Integrative Computational Biology Core, NHLBI, NIH |
| Tom Cheatham | Assistant Professor, University of Utah, School of Pharmacy |
| Peter Steinbach | Chief, Center for Molecular Modeling, CIT, NIH |
| Milan Hodoscek | Scientist, Center of Molecular Modeling, National Institute of Chemistry, Slovenia |
| Dusanka Janezic | Head, Center of Molecular Modeling, National Institute of Chemistry, Slovenia |
Back row (L to R): Ye Che, Jeff Klauda, Xiongwu Wu, George Stan, Wenjun Zheng
Front row (L to R): Lee Woodcock, Bernard Brooks