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3.1 Papers
Section Intro | Molecular modeling | Bioinformatics | docking | Methods and algorithms | Applications | Chronological list

3.1.1 Molecular modeling


1993
24. Borchert, T.V., Abagyan, R.A., Kishan, K.V. R., Zeelen, J.Ph., and Wierenga, R.K. (1993). The crystal structure of an engineered monomeric triosephosphate isomerase, monoTIM: the correct modeling of an eight-residue loop. Structure, 1, 205-213 [Abs.]
26. Gibson, T.J., Thompson, J.D. and Abagyan, R.A (1993). Proposed structure for the DNA-binding Domain of the Helix-Loop-Helix family of eucaryotic gene regulatory proteins. Protein Engineering, 6, 41-50 [Abs.]

1994
29. Argos, P., and Abagyan, R.A. (1994). The protein folding problem: finding a few minimums in a near infinite space. Computers & Chemistry, 18, 225-232 [Abs.]
30. Abagyan, R.A., and Totrov, M.M. (1994). Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins. J. Mol. Biol., 235, 983-1002 [Abs.]-[PDF]
31. Borchert, T.V., Abagyan, R.A., Jaenicke, R., and Wierenga, R.K. (1994). Design, creation, and characterization of a stable, monomeric triosephosphate isomerase. Proc. Natl. Acad. Sci. USA, 91, 1515-1518 [Abs.]-[PDF]

1995
35. Borchert, T.V., Kishan, K.V.R., Zeelen, J.Ph., Schliebs, W., Thanki, N., Abagyan, R.A., Jaenicke, R., and Wierenga, R.K. (1995). Three new crystal structures of point mutation variants of monoTIM: conformational flexibility of loop-1, loop-4 and loop-8. Structure, 3, 669-679 [Abs.]-[PDF]
37. Cardozo, T., Totrov, M., and Abagyan, R. (1995). Homology modeling by the ICM method. Proteins: Structure, Function, Genetics, 23, 403-414 [Abs.]
36. Houbrechts, A., Moreau, B., Abagyan, R., Mainfroid, V., Preaux G., Lamproye, A., Poncin, A., Goormaghtigh, E., Ryusschaert, J.-M., Martial, J.A., Goraj, K. (1995). Second-generation octarellins: two new de novo (??)8 polypeptides designed for investigating the influence of ?-residue packing on the ?/? -barrel structure stability. Protein Engineering, 8, 249-259 [Abs.]

1997
49. Abagyan, R., Batalov, S., Cardozo, T., Totrov, M., and Zhou, Y. (1997). Homology modeling with ICM: deformation zone mapping and improvements of models via conformational search. Proteins, Supplement 1, 29-37 [Abs.]-[PDF]
43. Maiorov, V.N., and Abagyan, R.A. (1997). A new method for modeling large-scale rearrangements of protein domains. Proteins, 27, 410-424 [Abs.]
53. Mathieu, M., Modis, Y., Zeelen, J. Ph., Engel, C.K., Abagyan, R.A., Ahlberg, A., Rasmussen, B., Lamzin, V.S., Kunau W.H., and Wierenga, R.K. (1997). The 1.8 Crystal Structure of the Dimeric Peroxisomal 3-Ketoacyl-CoA Thiolase of Saccharomyces cerevisiae: Implications for Substrate Binding and Reaction Mechanism. J. Mol. Biol., 273, 714-728 [Abs.]-[PDF]
42. Thanki, N., Zeelen, J.Ph., Mathieu, M., Jaenicke, R., Abagyan, R.A., Wierenga R.K., and Schliebs, W. (1997). Protein engineering with monomeric triosephosphate isomerase (monoTIM): the modelling and structure verification of a seven residue loop. Protein Eng., 10, 159-167 [Abs.]-[PDF]
44. Yu, J., Abagyan, R., Dong, S., Gilbert, A., Nusenzweig, V., and Tomlinson, S. (1997). Mapping of the Active Site of CD59. J. Expt. Medicine, 185, 745-754 [Abs.]-[PDF]
47. Yu, J., Dong, S., Rushmere, N.K., Morgan, B.P., Abagyan, R., and Tomlinson, S. (1997). Mapping the regions of the complement inhibitor CD59 responsible for its species selective activity. Biochemistry, 36, 9423-9428 [Abs.]-[PDF]

1998
54. Cardozo, T.J., and Abagyan, R. (1998). Molecular Modeling of the Domain Shared Between CED-4 and its Mammalian Homologue Apaf-1: A Structural Relationship to the G-proteins. J. of Mol. Model., 4, 83-93 [Abs.]
56. Maiorov, V., and Abagyan, R. (1998). Energy strain in three-dimensional protein structures. Folding & Design, 3, 259-269 [Abs.]-[PDF]

1999
60. Abagyan, R., and Totrov, M. (1999). Ab initio folding of peptides by the optimal-bias Monte Carlo minimization procedure. Journal of Computational Physics, 151, 402-421 [Abs.]-[PDF]
67. Zhou, Y., and Abagyan, R. (1999). Efficient stochastic global optimization for protein structure prediction. Rigidity Theory and Application (M.F. Thorpe & P.M. Duxbury eds.), 345-356 [Abs.]

2001
76. Norledge, B.V., Lambeir, A.M., Abagyan, R.A., Rottmann, A., Fernandez, A.M., Filimonov, V., Peter, M.G., and Wierenga, R.K. (2001). Modeling, mutagenesis, and structural studies on the fully conserved phosphateloop (loop 8) of triosephosphate isomerase: toward a new substrate specificity. Feb 15;42(3), 383-9 [Abs.]-[PDF]