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

3.1.4 Methods and algorithms


1992
19. Abagyan, R.A., and Argos, P. (1992). Optimal Protocol and Trajectory Visualization for Conformational Searches of Peptides and Proteins. J. Mol. Biol., 225, 519-532 [Abs.]
22. Petukhov, M.G., Dorofeev, V.E., Abagyan, R.A., Mazur, A.K. (1992). Global optimization of the conformational energy of oligopeptides using a tunnel algorithm. Biofizika, 37, 226-230 [Abs.]

1993
23. Abagyan, R.A. (1993). Towards protein folding by global energy optimization. FEBS Letters, 325,17-22 [Abs.]
25. Eisenmenger, F., Argos, P., and Abagyan, R.A., (1993). A method to configure protein side-chains from the mainchain trace in homology modeling. J. Mol. Biol., 231, 849-860 [Abs.]
27. Kuznetsov, D.A., and Abagyan, R.A. (1993). A technique for identifying atoms from a screen image. J. Mol. Graph., 11, 245-247 [Abs.]

1994
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.]
33. Abagyan, R.A., Totrov, M.M., and Kuznetsov, D.A. (1994). ICM: a new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation. J. Comp. Chem., 15, 488-506 [Abs.]
34. Totrov, M.M., and Abagyan, R.A. (1994). Efficient parallelization of the energy, surface and derivative calculations for internal coordinate mechanics. J. Comp. Chem., 15, 1105-1112 [Abs.]

1996
38. Totrov, M.M., and Abagyan, R.A. (1996). The Contour-Buildup Algorithm to Calculate the Analytical Molecular Surface. J. Struct. Biol., 116, 138-143 [Abs.]-[PDF]
39. Chalikian, T.V., Totrov, M.M., Abagyan, R.A., Breslauer, K.J. (1996). The hydration of globular proteins as derived from volume and compressibility measurements: cross correlating thermodynamic and structural data. J. Mol. Biol., 260, 588-603 [Abs.]-[PDF]

1997
46. Abagyan, R., and Totrov, M. (1997). Contact Area Difference (CAD): A robust measure to evaluate accuracy of protein models. J. Mol. Biol., 268, 678-285 [Abs.]-[PDF]
51. Abagyan, R. (1997). Protein structure prediction by global energy optimization. Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, (van Gunsteren, W.F., et al., eds.). 3, 363-394 [Abs.]-[PDF]
52. Rashin, A.A., Rashin, B.H., Rashin A., Abagyan, R. (1997). Evaluating the energetics of empty cavities and internal mutations in proteins. Protein Science, 6, 2143-2158 [Abs.]

1999
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.]

2000
68. Cardozo, T., Batalov, S., and Abagyan, R. (2000). Estimating local backbone structural deviation in homology models. Estimating local backbone structural deviation in homology models. Computers & Chemistry . Jan 24(1), 13-31 [Abs.]-[PDF]

2001
75. Abagyan, R. and Totrov, M. (2001). High-throughput Docking for Lead Generation. Current Opinion in Chemical Biology. Aug;5(4):375-82 [Abs.]-[PDF]
79. Totrov, M., and Abagyan, R. (2001). Rapid boundary element solvation electrostatics calculations in folding simulations: Successful folding of a 23-residue peptide. Biopolymers 2001;60(2):124-33 [Abs.]-[PDF]

2002
80. Fernandez-Recio, J., Totrov, M., and Abagyan, R. (2002). Soft Protein-Protein Docking in Internal Coordinates. Protein Science 11:280-91 [Abs.]-[PDF]
81. Zhou, Y. and Abagyan, R. (2002). Match-Only Integral Distribution (MOID) Algorithm for High-Density Oligonucleotide Array Analysis. BMC Bioinformatics 3:3 [Abs.]-[PDF]
82. Fernandez-Recio, J., Totrov, M., and Abagyan, R. (2002). Screened charge electrostatic model in protein-protein docking simulations. Pac Symp Biocomput. 2002;:552-63 [Abs.]-[PDF]

2003
86. Katrich, S., Totrov, M., and Abagyan, R. (2003). ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field. J. Comput. Chem. 24:254-265 [Abs.]-[PDF]