Publications

6.  Pradeep, P. Struble, C., Neumann, T.S., Sem, D.S., Merrill, S. J. A Scoring Based Distributed Protein Docking Application to Improve Enrichment in Virtual Screening of Large Chemical Libraries. IEEE/ACM Trans. Comput. Biol. Bioinf. (in press)

5. Neumann, T.S., Span, E.A., Kalous, K.S., Gastonguay, A., Kutty, R., Nayak, J. Bohl, C., Lange, R., Sarker, M.I., Talipov, M.R., Rathore, R., Ramchandran, R., Sem, D.S. Identification of polysulfonated inhibitors related to suramin that target dual specificity phosphatase 5 and provide new insights into the binding requirements for dual-phosphate substrate pockets, Proteins: Struct., Funct., Bioinf. (submitted).

4.  McCullough, C.*, Neumann, T.S.*, Gone, J.R., He, Z., Herrild, C., Wondergem, J., Pandey, R.K., Donaldson, W.A., Sem, D.S. Probing the human estrogen receptor-α binding requirements for phenolic mono- and di-hydroxyl compounds: A combined synthesis, binding and docking study. Bioorg. Med. Chem. 2014, 22, 303-310.

3.  Olson, A.L., Neumann, T.S., Cai, S., and Sem, D.S. Solution Structures of Mycobacterium tuberculosis Thioredoxin C and Models of Intact Thioredoxin System Suggest New Approaches to Inhibitor and Drug

Design. Proteins: Struct., Funct., Bioinf. 2013, 4, 675-689.

2.  Boonsri, P.*, Neumann, T.S.*, Olson, A.L., Cai, S., Choowongkomon, K., Herdendorf, T.J., Miziorko, H.M., Hannongbua, S., Sem, D.S.  Molecular Docking and NMR Binding Studies to Identify Novel Inhibitors of Phosphomevalonate Kinase.  Biochem. Biophys. Res. Commun. 2013, 1, 313-319.

1.  Natarajan, R., Basak, S.C., Neumann, T.S. A Novel Approach for the Numerical Characterization of Molecular Chirality. J. Chem. Inf. Model. 2007, 47, 771-775.