Publications

M. I. Zavodszky, A. Rohatgi, H. Yan, and L. A. Kuhn (2007) "Identifying Novel Inhibitors for Thrombin Using Flexible Screening with Complementary Scoring Protocols" Journal of Computer-Aided Molecular Design, submitted.
S. C. K. Sukuru and L. A. Kuhn (2007) "A Geometric Method for Defining Binding Site Shape and Specificity Differences" Journal of Computer-Aided Molecular Design, in preparation.
L. A. Kuhn (2007) "Strength in Flexibility: Modeling Side-chain Conformational Change in Docking and Screening" in Structure-Based Drug Discovery (R. M. Stroud, Ed.), Royal Society of Chemistry, London, pp. 177-187.
T. A. Muller, M. I. Zavodszky, M. Feig, L. A. Kuhn, and R. P. Hausinger (2006) "Structural Basis for the Enantiomeric Specificities of R- and S-specific Phenoxypropionate/Alpha-ketoglutarate Dioxygenases" Protein Science 15, 1356-1368..
(Figures)
(Supplementary Materials)
S. C. K. Sukuru, T. Crepin, Y. Milev, L. C. Marsh, J. B. Hill, R. J. Anderson, J. C. Morris, A. Rohatgi, G. O'Mahony, M. Grotli, F. Danel, Y. Milev, M. G. P. Page, M. Hartlein, S. Cusack, M. A. Kron, and L. A. Kuhn (2006) "Discovering New Classes of Brugia malayi Asparaginyl tRNA Synthetase Inhibitors and Relating Specificity to Conformational Change" J. Comp.-Aided Molec. Design 20, 159-178.
(Supplementary Materials)
M.I. Zavodszky, L.A. Kuhn (2005) "Side-Chain Flexibility in Protein-Ligand Binding: The Minimal Rotation Hypothesis", Protein Science, 14, 1104 - 1114.
P.-P. Kung, L. R. Zehnder, J. J. Meng, S. W. Kupchinsky, D. J. Skalitzky, M. C. Johnson, K. A. Maegley, A. Ekker, L. A. Kuhn, P. W. Rose, and L. A. Bloom (2005) "Design, Synthesis, and Biological Evaluation of Novel Human 5'-Deoxy-5'-Methylthioadenosine Phosphorylase (MTAP) Substrates", Bioorg. Med. Chem. Letters 15, 2829-2833.
M. Lei, M.I. Zavodszky, L.A. Kuhn, M.F. Thorpe (2004) "Sampling Protein Conformations and Pathways", J Comp Chem, 25(9):1133-48.
M. I. Zavodszky, M. Lei, A. R. Day, M. F. Thorpe, and L. A. Kuhn (2004) "Modeling Correlated Main-chain Motions in Proteins for Flexible Molecular Recognition", Proteins: Struct. Funct. Bioinf., 57(2):243-261.
H. Gohlke, L. A. Kuhn, and D. A. Case (2004) "Change in Protein Flexibility Upon Complex Formation: Analysis of Ras-Raf Using Molecular Dynamics and Molecular Approach ", Proteins: Struct. Funct. Bioinf., 56:322-337.
M. A. Kron, L. A. Kuhn, P. C. Sanschagrin, M. Hartlein, and S. Cusak (2003) "Strategies for Antifilarial Drug Development", J. Parasitology, 89, S226-S235.
M. L. Raymer, L. A. Kuhn, and W. F. Punch (2003) "Knowledge Discovery in Biological Datasets Using a Hybrid Bayes Classifier/Evolutionary Algorithm", IEEE Symposium on Systems, Man, and Cybernetics, 1-12.
M. I. Zavodszky, P. C. Sanschagrin, R. S. Korde, and L. A. Kuhn (2002) "Distilling the Essential Features of a Protein Surface for Improving Protein-Ligand Docking, Scoring, and Virtual Screening", J. Comp.-Aided Molecular Design, 16, 883-902.
B. M. Hespenheide and L. A. Kuhn (2003) "Discovery of a Significant, Non-topological Preference for Antiparallel Alignment of Helices with Parallel Regions in Sheets", Protein Science, 12, 1119-1125.
B. M. Hespenheide, A. J. Rader, M. F. Thorpe, and L. A. Kuhn (2002) "Identifying Protein Folding Cores: Observing the Evolution of Rigid and Flexible Regions During Unfolding", J. Molec. Graphics and Modelling, 21, 195-207.
A. J. Rader, B. M. Hespenheide, L. A. Kuhn, and M. F. Thorpe (2002) "Protein Unfolding: Rigidity Lost", Proceedings of the National Academy of Sciences USA 99, 3540-3545.
E. E. Howell, U. Shukla, S. N. Hicks, R. D. Smiley, L. A. Kuhn, and M. I. Zavodszky (2001) "One Site Fits Both: A Model for the Ternary Complex of Folate + NADPH in R67 Dihydrofolate Reductase, a D2 Symmetric Enzyme", J. Computer-Aided Molec. Design, 15, 1035-1052.
D. J. Jacobs, A. J. Rader, L. A. Kuhn, and M. F. Thorpe (2001) "Protein Flexibility Predictions Using Graph Theory", Proteins: Structure, Function, and Genetics 44, 150-165.
M. F. Thorpe, M. Lei, A. J. Rader, D. J. Jacobs, and L. A. Kuhn (2001) "Protein Flexibility and Dynamics Using Constraint Theory", J. Molec. Graphics and Modelling, 19, 60-69.
M. F. Thorpe, M. Lei, A. J. Rader, D. J. Jacobs, and L. A. Kuhn (2001) "Protein Flexibility and Dynamics Using Constraint Theory", in Biological Modeling: Protein Flexibility and Folding (L. A. Kuhn and M. F. Thorpe, eds.), Elsevier, New York, pp. 60-69.
V. Schnecke and L. A. Kuhn (2000) "Virtual Screening with Solvation and Ligand-Induced Complementarity", Perspectives in Drug Design and Discovery, 20, 171-190.
M. L. Raymer, W. F. Punch, E. D. Goodman, L. A. Kuhn, and A. K. Jain (2000) "Dimensionality Reduction Using Genetic Algorithms", IEEE Transactions on Evolutionary Computation, 4, 164-171.
M. F. Thorpe, B. M. Hespenheide, Y. Yang, and L. A. Kuhn (2000) "Flexibility and Critical Hydrogen Bonds in Cytochrome c", Pacific Symposium on Biocomputing, eds. R. B. Altman, A. K. Dunker, L. Hunter, K. Lauderdale, & T. Klein, World Scientific, Singapore, pp. 191-205.
M. F. Thorpe and L. A. Kuhn (1999) "Rigidity in Glasses and Proteins", Periodica Mathematica Hungarica 39, 241-252 .
L. Fan, P. C. Sanschagrin, L. S. Kaguni, and L. A. Kuhn (1999) "The Accessory Subunit of Mitochondrial DNA Polymerase Shares Structural Homology with Aminoacyl-tRNA Synthetases: Implications for a Dual Role as a Primer Recognition Factor and Processivity Clamp", Proceedings of the National Academy of Sciences, USA 96, 9527-9532.
B. Essigmann, B. Hespenheide, L. A. Kuhn, and C. Benning (1999) "Prediction of the Active-Site Structure and NAD+ Binding in SQD1, a Protein Essential for Sulfolipid Biosynthess in Arabidopsis", Arch. Biochem. Biophys. 369, 30-41.
V. Schnecke and L. A. Kuhn (1999) "Database Screening for HIV Protease Ligands: The Influence of Binding-Site Conformation and Representation on Ligand Selectivity", Proceedings of the Seventh International Conference in Intelligent Systems for Molecular Biology, AAAI Press, pp. 242-251.
Q. Yuan, J. J. Pestka, B. M. Hespenheide, L. A. Kuhn, J. E. Linz, and L. P. Hart (1999) "Identification of mimotope peptides which bind to the mycotoxin deoxynivalenol-specific monoclonal antibody", Appl. Environ. Microbiol. 65, 3279-3286.
D. Jacobs, L. A. Kuhn, and M. F. Thorpe (1999) "Flexible and Rigid Regions in Proteins", in Rigidity Theory and Applications (M. F. Thorpe and P. M. Duxbury, eds.), Plenum Publishing, New York, pp. 357-384.
V. Schnecke and L. A. Kuhn (1999) "Flexibly Screening for Molecules Interacting with Proteins", in Rigidity Theory and Applications (M. F. Thorpe and P. M. Duxbury, eds.), Plenum Publishing, New York, pp. 385-400.
V. Schnecke, C. A. Swanson, E. D. Getzoff, J. A. Tainer, and L. A. Kuhn (1998) "Screening a Peptidyl Database for Potential Ligands to Proteins with Side-chain Flexibility", Proteins: Structure, Function, and Genetics, 33, 74-87.
P. C. Sanschagrin and L. A. Kuhn (1998) "Cluster Analysis of Consensus Water Sites in Thrombin and Trypsin Shows Conservation Between Serine Proteases and Contributions to Ligand Specificity", Protein Science, 7, 2054-2064.
L. Craig, P. C. Sanschagrin, A. Rozek, S. Lackie, L. A. Kuhn, and J. K. Scott (1998) "The Role of Structure in Antibody Cross-Reactivity Between Peptides and Folded Proteins", J. Mol. Biol., 281, 183-201.
M. L. Raymer, W. F. Punch, E. D. Goodman, P. C. Sanschagrin, and L. A. Kuhn (1997) "Simultaneous Feature Scaling and Selection Using a Genetic Algorithm", in Proceedings of the Seventh International Conference on Genetic Algorithms (T. Bäck, ed.), Morgan Kaufmann Publishers, San Francisco, pp. 561-567 .
M. L. Raymer, P.C. Sanschagrin, W. F. Punch, S. Venkataraman, E. D. Goodman, and L. A. Kuhn (1997) "Predicting Conserved Water-Mediated and Polar Ligand Interactions in Proteins Using a K-nearest-neighbors Genetic Algorithm", J. Mol. Biol., 265, 445-46 4.
M. L. Raymer, W. F. Punch, E. D. Goodman, and L. A. Kuhn (1996) "Genetic Programming for Improved Data Mining - Application to the Biochemistry of Protein Interactions", in Genetic Programming 1996: Proceedings (J. R. Koza, D. E. Goldberg, D. B. Fogel, and R. L. Riolo, eds.), MIT Press, Cambridge, MA, pp. 275-381.
L. A. Kuhn, C. A. Swanson, M. E. Pique, J. A. Tainer, and E. D. Getzoff (1995) "Atomic and Residue Hydrophilicity in the Context of Folded Protein Structures", Proteins: Struct. Funct. Genet., 23, 536-547.
L. A. Kuhn and C. L. M. J. Verlinde (1995) "Protein Structure-Based Drug Design", Fall American Crystallographic Association Newsletter, pp. 23-24.
L. Pond, L. A. Kuhn, M. R. Jackson, L. Teyton, M.-P. Schutze, J. A. Tainer, and P. A. Peterson (1995) "A Role for Acidic Residues in Di-leucine Motif-based Targeting to the Endocytic Pathway", J. Biol. Chem. 270, 19989-19997.