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TITLE INDEX
Journal of Molecular Graphics and Modelling 21 (2003) I–III
Volume 21, 2003
AUTHOR/TITLE INDEX Adamowicz, L.: See Slanina, Z. Agarwal, M., Nelson, D.J. and Larochelle, D.A. The three-dimensional model of Dictyostelium discoideum racE based on the human rhoAGDP crystal structure, 3 Andersen, K.: See Balle, T. Arteca, G.A.: See Sutherland, J. Ax, F.: See Winiwarter, S. Bajic, V.B., Seah, S.H., Chong, A., Krishnan, S.P.T., Koh, J.L.Y. and Brusic, V. Computer model for recognition of functional transcription start sites in RNA polymerase II promoters of vertebrates, 323 Balle, T., Andersen, K., Søby, K.K. and Liljefors, T. a1 Adrenoceptor subtype selectivity. 3D-QSAR models for a new class of a1 adrenoceptor antagonists derived from the novel antipsychotic sertindole, 523 Banting, L.: See Ford, M.G. Birch, C.: See Keller, P.A. Bisch, P.M.: See Caffarena, E.R. Blanksby, S.J.: See Bowie, J.H., 357 Bonin, I.: See Nair, A.C. Bostro¨m, J., Greenwood, J.R. and Gottfries, J. Assessing the performance of OMEGA with respect to retrieving bioactive conformations, 449 Bowie, J.H., Peppe, S., Dua, S. and Blanksby, S.J. Formation of neutral molecules of potential stellar interest by neutralisation of negative ions in a mass spectrometer. The application of experiment and molecular modelling in concert, 357 Braga, S.F. and Galva˜o, D.S. A semiempirical study on the electronic structure of 10-deacetylbaccatin-III, 57 Bremner, J.B., Castle, K., Griffith, R., Keller, P.A. and Ridley, D.D. Mining the Chemical Abstracts database with pharmacophore-based queries, 185 Brusic, V.: See Bajic, V.B. Caffarena, E.R., Rau´l Grigera, J. and Bisch, P.M. Stochastic molecular dynamics of peanut lectin PNA complex with T-antigen disaccharide, 227 Cao, Z.W., Chen, X. and Chen, Y.Z. Correlation between normal modes in the 20–200 cm 1 frequency range and localized torsion motions related to certain collective motions in proteins, 309 Castle, K.: See Bremner, J.B. Chen, X.: See Cao, Z.W. Chen, Y.Z.: See Cao, Z.W. Chirikjian, G.S.: See Kim, M.K. Chong, A.: See Bajic, V.B. Costanzi, S., Lambertucci, C., Vittori, S., Volpini, R. and Cristalli, G. 2- and 8-alkynyladenosines: conformational studies and docking to human adenosine A3 receptor can explain their different biological behavior, 253 Crippen, G.M.: See Wildman, S.A. Cristalli, G.: See Costanzi, S. Cuff, L., Ulrich, R.G. and Olson, M.A. Prediction of the multimeric assembly of staphylococcal enterotoxin A with cell-surface protein receptors, 473 Dı´az-Villanueva, W.: See Murcia-Soler, M. Dua, S.: See Bowie, J.H., 357
PII: S 1 0 9 3 - 3 2 6 3 ( 0 3 ) 0 0 1 3 5 - 9
Dure, M.: See Parish, C. Eto, M.: See Hirashima, A. Fairlie, D.P.: See Lucke, A.J. Ferreira, M.M.C.: See Kiralj, R. Ford, M.G., Hoare, N.E., Hudson, B.D., Nevell, T.G. and Banting, L. QSAR studies of the pyrethroid insecticides. Part 3. A putative pharmacophore derived using methodology based on molecular dynamics and hierarchical cluster analysis, 29 Fujishima, S.: See Takahashi, Y. Galva˜o, D.S.: See Braga, S.F. Ga´lvez, E.: See Morreale, A. Garcı´a-March, F.J.: See Murcia-Soler, M. Goldberg, A.: See Parish, C. Gottfries, J.: See Bostro¨m, J. Greenwood, J.R.: See Bostro¨m, J. Griffith, R.: See Bremner, J.B. Griffith, R.: See Keller, P.A. Hallberg, A.: See Winiwarter, S. Hayward, S. and Lee, R.A. Improvements in the analysis of domain motions in proteins from conformational change: DynDom version 1.50, 181 Hespenheide, B.M., Rader, A.J., Thorpe, M.F. and Kuhn, L.A. Identifying protein folding cores from the evolution of flexible regions during unfolding, 195 Hirashima, A., Morimoto, M., Kuwano, E., Taniguchi, E. and Eto, M. Three-dimensional common-feature hypotheses for octopamine agonist arylethanolamines, 81 Hoare, N.E.: See Ford, M.G. Ho¨ltje, H.-D.: See Uhrig, U. Hudson, B.D.: See Ford, M.G. Iriepa, I.: See Morreale, A. Iskander, M.N.: See Islam, M.N. Islam, M.N., Song, Y. and Iskander, M.N. Investigation of structural requirements of anticancer activity at the paclitaxel/tubulin binding site using CoMFA and CoMSIA, 263 Iwata, Y., Kasuya, A. and Miyamoto, S. An efficient method for reconstructing protein backbones from a-carbon coordinates, 119 Jernigan, R.L.: See Kim, M.K. Jiang, X.: See Venkatachalam, C.M. John Blankley, C.: See Raymond, J.W. Jurs, P.C.: See Mattioni, B.E. Karle´n, A.: See Winiwarter, S. Kasuya, A.: See Iwata, Y. Katharine Holloway, M.: See Sheridan, R.P. Keller, P.A., Birch, C., Leach, S.P., Tyssen, D. and Griffith, R. Novel pharmacophore-based methods reveal gossypol as a reverse transcriptase inhibitor, 365 Keller, P.A.: See Bremner, J.B.
II
AUTHOR/TITLE INDEX
Kim, M.K., Chirikjian, G.S. and Jernigan, R.L. Elastic models of conformational transitions in macromolecules, 151 Kiralj, R. and Ferreira, M.M.C. A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. I. The chemometric approach, 435 Kiralj, R. and Ferreira, M.M.C. A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and modeling, 499 Koh, J.L.Y.: See Bajic, V.B. Kojic´ -Prodic´ , B.: See Tomic´ , S. Konji, M.: See Takahashi, Y. Krishnan, S.P.T.: See Bajic, V.B. Kuhn, L.A.: See Hespenheide, B.M. Kurihara, Y.: See Yoneda, S. Kuwano, E.: See Hirashima, A. Lambertucci, C.: See Costanzi, S. Larochelle, D.A.: See Agarwal, M. Leach, S.P.: See Keller, P.A. Lee, R.A.: See Hayward, S. Lemoine, H.: See Uhrig, U. Lennerna¨ s, H.: See Winiwarter, S. Liljefors, T.: See Balle, T. Liu, C.-Q.: See Zhang, H. Lombardi, R.: See Parish, C. Lucke, A.J., Tyndall, J.D.A., Singh, Y. and Fairlie, D.P. Designing supramolecular structures from models of cyclic peptide scaffolds with heterocyclic constraints, 341 Lupo, J.A., Wang, Z., McKenney, A.M., Pachter, R. and Mattson, W. A large scale molecular dynamics simulation code using the fast multipole algorithm (FMD): performance and application, 89 Mannhold, R.: See Uhrig, U. Martin, N.H. and Nance, K.H. Modeling through-space magnetic shielding over ethynyl, cyano, and nitro groups, 51 Maseras, F.: See Morreale, A. Mattioni, B.E. and Jurs, P.C. Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis, 391 Mattson, W.: See Lupo, J.A. McGaughey, G.: See Sheridan, R.P. McKenney, A.M.: See Lupo, J.A. Medina-Casamayor, P.: See Murcia-Soler, M. Mezei, M. A new method for mapping macromolecular topography, 463 Miertus, S.: See Nair, A.C. Miyamoto, S.: See Iwata, Y. Mogilner, I.G., Ruderman, G. and Rau´ l Grigera, J. Collagen stability, hydration and native state, 209 Morimoto, M.: See Hirashima, A. Morreale, A., Maseras, F., Iriepa, I. and Ga´ lvez, E. Ligand-receptor interaction at the neural nicotinic acetylcholine binding site: a theoretical model, 111 Mosley, R.T.: See Sheridan, R.P. Murcia-Soler, M., Pe´ rez-Gime´ nez, F., Garcı´a-March, F.J., Teresa SalabertSalvador, M., Dı´az-Villanueva, W. and Medina-Casamayor, P. Discrimination and selection of new potential antibacterial compounds using simple topological descriptors, 375
Pachter, R.: See Lupo, J.A. Parish, C., Lombardi, R., Sinclair, K., Smith, E., Goldberg, A., Rappleye, M. and Dure, M. A comparison of the Low Mode and Monte Carlo conformational search methods, 129 Pedretti, A., Villa, L. and Vistoli, G. VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs, 47 Peppe, S.: See Bowie, J.H., 357 Pe´ rez-Gime´ nez, F.: See Murcia-Soler, M. Pettersson, C.: See Winiwarter, S. Rader, A.J.: See Hespenheide, B.M. Rappleye, M.: See Parish, C. Rau´ l Grigera, J.: See Caffarena, E.R. Rau´ l Grigera, J.: See Mogilner, I.G. Raymond, J.W., John Blankley, C. and Willett, P. Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures, 421 Ridley, D.D.: See Bremner, J.B. Ruderman, G.: See Mogilner, I.G. Søby, K.K.: See Balle, T. Seah, S.H.: See Bajic, V.B. Sheridan, R.P., Katharine Holloway, M., McGaughey, G., Mosley, R.T. and Singh, S.B. A simple method for visualizing the differences between related receptor sites, 71 Sinclair, K.: See Parish, C. Singh, S.B.: See Sheridan, R.P. Singh, Y.: See Lucke, A.J. Slanina, Z., Uhlı´k, F. and Adamowicz, L. Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes, 517 Smith, E.: See Parish, C. Song, Y.: See Islam, M.N. Sutherland, J. and Arteca, G.A. Geometrical modelling of Ohmic conductance in ion channels, 101 Takahashi, Y., Konji, M. and Fujishima, S. MolSpace: a computer desktop tool for visualization of massive molecular data, 333 Taniguchi, E.: See Hirashima, A. Teresa Salabert-Salvador, M.: See Murcia-Soler, M. Thorpe, M.F.: See Hespenheide, B.M. Tomic´ , S. and Kojic´ -Prodic´ , B. A quantitative model for predicting enzyme enantioselectivity: application to Burkholderia cepacia lipase and 3(aryloxy)-1,2-propanediol derivatives, 241 Tossi, A.: See Nair, A.C. Tyndall, J.D.A.: See Lucke, A.J. Tyssen, D.: See Keller, P.A. Uhlı´k, F.: See Slanina, Z. Uhrig, U., Ho¨ ltje, H.-D., Mannhold, R., Weber, H. and Lemoine, H. Molecular modeling and QSAR studies on KATP channel openers of the benzopyran type, 37 Ulrich, R.G.: See Cuff, L. Umeyama, H.: See Yoneda, S.
Nair, A.C., Bonin, I., Tossi, A., Welsh, W.J. and Miertus, S. Computational studies of the resistance patterns of mutant HIV-1 aspartic proteases towards ABT-538 (ritonavir) and design of new derivatives, 171 Nance, K.H.: See Martin, N.H. Nelson, D.J.: See Agarwal, M. Nevell, T.G.: See Ford, M.G.
Venkatachalam, C.M., Jiang, X., Oldfield, T. and Waldman, M. LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites, 289 Villa, L.: See Pedretti, A. Vistoli, G.: See Pedretti, A. Vittori, S.: See Costanzi, S. Volpini, R.: See Costanzi, S.
Oldfield, T.: See Venkatachalam, C.M. Olson, M.A.: See Cuff, L.
Waldman, M.: See Venkatachalam, C.M. Wang, Z.: See Lupo, J.A.
AUTHOR/TITLE INDEX Weber, H.: See Uhrig, U. Welsh, W.J.: See Nair, A.C. Wildman, S.A. and Crippen, G.M. Three-dimensional molecular descriptors and a novel QSAR method, 161 Willett, P.: See Raymond, J.W. Winiwarter, S., Ax, F., Lennerna¨ s, H., Hallberg, A., Pettersson, C. and Karle´ n, A. Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability, 273 Winkler, D.A. Foreword, 321
III
Yoneda, S., Yoneda, T., Kurihara, Y. and Umeyama, H. Motion of an antiviral compound in a rhinovirus capsid under rotational symmetry boundary conditions, 19 Yoneda, T.: See Yoneda, S. Yoshioki, S. Application of the independent molecule model to the calculation of free energy and rigid-body motions of water hexamers, 487 Zhang, H. and Liu, C.-Q. RNAStudio, a full-featured object-oriented program for visualizing RNA secondary structures, 1
Volume 21, 2003
AUTHOR/TITLE INDEX Adamowicz, L.: See Slanina, Z. Agarwal, M., Nelson, D.J. and Larochelle, D.A. The three-dimensional model of Dictyostelium discoideum racE based on the human rhoAGDP crystal structure, 3 Andersen, K.: See Balle, T. Arteca, G.A.: See Sutherland, J. Ax, F.: See Winiwarter, S. Bajic, V.B., Seah, S.H., Chong, A., Krishnan, S.P.T., Koh, J.L.Y. and Brusic, V. Computer model for recognition of functional transcription start sites in RNA polymerase II promoters of vertebrates, 323 Balle, T., Andersen, K., Søby, K.K. and Liljefors, T. a1 Adrenoceptor subtype selectivity. 3D-QSAR models for a new class of a1 adrenoceptor antagonists derived from the novel antipsychotic sertindole, 523 Banting, L.: See Ford, M.G. Birch, C.: See Keller, P.A. Bisch, P.M.: See Caffarena, E.R. Blanksby, S.J.: See Bowie, J.H., 357 Bonin, I.: See Nair, A.C. Bostro¨m, J., Greenwood, J.R. and Gottfries, J. Assessing the performance of OMEGA with respect to retrieving bioactive conformations, 449 Bowie, J.H., Peppe, S., Dua, S. and Blanksby, S.J. Formation of neutral molecules of potential stellar interest by neutralisation of negative ions in a mass spectrometer. The application of experiment and molecular modelling in concert, 357 Braga, S.F. and Galva˜o, D.S. A semiempirical study on the electronic structure of 10-deacetylbaccatin-III, 57 Bremner, J.B., Castle, K., Griffith, R., Keller, P.A. and Ridley, D.D. Mining the Chemical Abstracts database with pharmacophore-based queries, 185 Brusic, V.: See Bajic, V.B. Caffarena, E.R., Rau´l Grigera, J. and Bisch, P.M. Stochastic molecular dynamics of peanut lectin PNA complex with T-antigen disaccharide, 227 Cao, Z.W., Chen, X. and Chen, Y.Z. Correlation between normal modes in the 20–200 cm 1 frequency range and localized torsion motions related to certain collective motions in proteins, 309 Castle, K.: See Bremner, J.B. Chen, X.: See Cao, Z.W. Chen, Y.Z.: See Cao, Z.W. Chirikjian, G.S.: See Kim, M.K. Chong, A.: See Bajic, V.B. Costanzi, S., Lambertucci, C., Vittori, S., Volpini, R. and Cristalli, G. 2- and 8-alkynyladenosines: conformational studies and docking to human adenosine A3 receptor can explain their different biological behavior, 253 Crippen, G.M.: See Wildman, S.A. Cristalli, G.: See Costanzi, S. Cuff, L., Ulrich, R.G. and Olson, M.A. Prediction of the multimeric assembly of staphylococcal enterotoxin A with cell-surface protein receptors, 473 Dı´az-Villanueva, W.: See Murcia-Soler, M. Dua, S.: See Bowie, J.H., 357
PII: S 1 0 9 3 - 3 2 6 3 ( 0 3 ) 0 0 1 3 5 - 9
Dure, M.: See Parish, C. Eto, M.: See Hirashima, A. Fairlie, D.P.: See Lucke, A.J. Ferreira, M.M.C.: See Kiralj, R. Ford, M.G., Hoare, N.E., Hudson, B.D., Nevell, T.G. and Banting, L. QSAR studies of the pyrethroid insecticides. Part 3. A putative pharmacophore derived using methodology based on molecular dynamics and hierarchical cluster analysis, 29 Fujishima, S.: See Takahashi, Y. Galva˜o, D.S.: See Braga, S.F. Ga´lvez, E.: See Morreale, A. Garcı´a-March, F.J.: See Murcia-Soler, M. Goldberg, A.: See Parish, C. Gottfries, J.: See Bostro¨m, J. Greenwood, J.R.: See Bostro¨m, J. Griffith, R.: See Bremner, J.B. Griffith, R.: See Keller, P.A. Hallberg, A.: See Winiwarter, S. Hayward, S. and Lee, R.A. Improvements in the analysis of domain motions in proteins from conformational change: DynDom version 1.50, 181 Hespenheide, B.M., Rader, A.J., Thorpe, M.F. and Kuhn, L.A. Identifying protein folding cores from the evolution of flexible regions during unfolding, 195 Hirashima, A., Morimoto, M., Kuwano, E., Taniguchi, E. and Eto, M. Three-dimensional common-feature hypotheses for octopamine agonist arylethanolamines, 81 Hoare, N.E.: See Ford, M.G. Ho¨ltje, H.-D.: See Uhrig, U. Hudson, B.D.: See Ford, M.G. Iriepa, I.: See Morreale, A. Iskander, M.N.: See Islam, M.N. Islam, M.N., Song, Y. and Iskander, M.N. Investigation of structural requirements of anticancer activity at the paclitaxel/tubulin binding site using CoMFA and CoMSIA, 263 Iwata, Y., Kasuya, A. and Miyamoto, S. An efficient method for reconstructing protein backbones from a-carbon coordinates, 119 Jernigan, R.L.: See Kim, M.K. Jiang, X.: See Venkatachalam, C.M. John Blankley, C.: See Raymond, J.W. Jurs, P.C.: See Mattioni, B.E. Karle´n, A.: See Winiwarter, S. Kasuya, A.: See Iwata, Y. Katharine Holloway, M.: See Sheridan, R.P. Keller, P.A., Birch, C., Leach, S.P., Tyssen, D. and Griffith, R. Novel pharmacophore-based methods reveal gossypol as a reverse transcriptase inhibitor, 365 Keller, P.A.: See Bremner, J.B.
II
AUTHOR/TITLE INDEX
Kim, M.K., Chirikjian, G.S. and Jernigan, R.L. Elastic models of conformational transitions in macromolecules, 151 Kiralj, R. and Ferreira, M.M.C. A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. I. The chemometric approach, 435 Kiralj, R. and Ferreira, M.M.C. A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and modeling, 499 Koh, J.L.Y.: See Bajic, V.B. Kojic´ -Prodic´ , B.: See Tomic´ , S. Konji, M.: See Takahashi, Y. Krishnan, S.P.T.: See Bajic, V.B. Kuhn, L.A.: See Hespenheide, B.M. Kurihara, Y.: See Yoneda, S. Kuwano, E.: See Hirashima, A. Lambertucci, C.: See Costanzi, S. Larochelle, D.A.: See Agarwal, M. Leach, S.P.: See Keller, P.A. Lee, R.A.: See Hayward, S. Lemoine, H.: See Uhrig, U. Lennerna¨ s, H.: See Winiwarter, S. Liljefors, T.: See Balle, T. Liu, C.-Q.: See Zhang, H. Lombardi, R.: See Parish, C. Lucke, A.J., Tyndall, J.D.A., Singh, Y. and Fairlie, D.P. Designing supramolecular structures from models of cyclic peptide scaffolds with heterocyclic constraints, 341 Lupo, J.A., Wang, Z., McKenney, A.M., Pachter, R. and Mattson, W. A large scale molecular dynamics simulation code using the fast multipole algorithm (FMD): performance and application, 89 Mannhold, R.: See Uhrig, U. Martin, N.H. and Nance, K.H. Modeling through-space magnetic shielding over ethynyl, cyano, and nitro groups, 51 Maseras, F.: See Morreale, A. Mattioni, B.E. and Jurs, P.C. Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis, 391 Mattson, W.: See Lupo, J.A. McGaughey, G.: See Sheridan, R.P. McKenney, A.M.: See Lupo, J.A. Medina-Casamayor, P.: See Murcia-Soler, M. Mezei, M. A new method for mapping macromolecular topography, 463 Miertus, S.: See Nair, A.C. Miyamoto, S.: See Iwata, Y. Mogilner, I.G., Ruderman, G. and Rau´ l Grigera, J. Collagen stability, hydration and native state, 209 Morimoto, M.: See Hirashima, A. Morreale, A., Maseras, F., Iriepa, I. and Ga´ lvez, E. Ligand-receptor interaction at the neural nicotinic acetylcholine binding site: a theoretical model, 111 Mosley, R.T.: See Sheridan, R.P. Murcia-Soler, M., Pe´ rez-Gime´ nez, F., Garcı´a-March, F.J., Teresa SalabertSalvador, M., Dı´az-Villanueva, W. and Medina-Casamayor, P. Discrimination and selection of new potential antibacterial compounds using simple topological descriptors, 375
Pachter, R.: See Lupo, J.A. Parish, C., Lombardi, R., Sinclair, K., Smith, E., Goldberg, A., Rappleye, M. and Dure, M. A comparison of the Low Mode and Monte Carlo conformational search methods, 129 Pedretti, A., Villa, L. and Vistoli, G. VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs, 47 Peppe, S.: See Bowie, J.H., 357 Pe´ rez-Gime´ nez, F.: See Murcia-Soler, M. Pettersson, C.: See Winiwarter, S. Rader, A.J.: See Hespenheide, B.M. Rappleye, M.: See Parish, C. Rau´ l Grigera, J.: See Caffarena, E.R. Rau´ l Grigera, J.: See Mogilner, I.G. Raymond, J.W., John Blankley, C. and Willett, P. Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures, 421 Ridley, D.D.: See Bremner, J.B. Ruderman, G.: See Mogilner, I.G. Søby, K.K.: See Balle, T. Seah, S.H.: See Bajic, V.B. Sheridan, R.P., Katharine Holloway, M., McGaughey, G., Mosley, R.T. and Singh, S.B. A simple method for visualizing the differences between related receptor sites, 71 Sinclair, K.: See Parish, C. Singh, S.B.: See Sheridan, R.P. Singh, Y.: See Lucke, A.J. Slanina, Z., Uhlı´k, F. and Adamowicz, L. Computations of model narrow nanotubes closed by fragments of smaller fullerenes and quasi-fullerenes, 517 Smith, E.: See Parish, C. Song, Y.: See Islam, M.N. Sutherland, J. and Arteca, G.A. Geometrical modelling of Ohmic conductance in ion channels, 101 Takahashi, Y., Konji, M. and Fujishima, S. MolSpace: a computer desktop tool for visualization of massive molecular data, 333 Taniguchi, E.: See Hirashima, A. Teresa Salabert-Salvador, M.: See Murcia-Soler, M. Thorpe, M.F.: See Hespenheide, B.M. Tomic´ , S. and Kojic´ -Prodic´ , B. A quantitative model for predicting enzyme enantioselectivity: application to Burkholderia cepacia lipase and 3(aryloxy)-1,2-propanediol derivatives, 241 Tossi, A.: See Nair, A.C. Tyndall, J.D.A.: See Lucke, A.J. Tyssen, D.: See Keller, P.A. Uhlı´k, F.: See Slanina, Z. Uhrig, U., Ho¨ ltje, H.-D., Mannhold, R., Weber, H. and Lemoine, H. Molecular modeling and QSAR studies on KATP channel openers of the benzopyran type, 37 Ulrich, R.G.: See Cuff, L. Umeyama, H.: See Yoneda, S.
Nair, A.C., Bonin, I., Tossi, A., Welsh, W.J. and Miertus, S. Computational studies of the resistance patterns of mutant HIV-1 aspartic proteases towards ABT-538 (ritonavir) and design of new derivatives, 171 Nance, K.H.: See Martin, N.H. Nelson, D.J.: See Agarwal, M. Nevell, T.G.: See Ford, M.G.
Venkatachalam, C.M., Jiang, X., Oldfield, T. and Waldman, M. LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites, 289 Villa, L.: See Pedretti, A. Vistoli, G.: See Pedretti, A. Vittori, S.: See Costanzi, S. Volpini, R.: See Costanzi, S.
Oldfield, T.: See Venkatachalam, C.M. Olson, M.A.: See Cuff, L.
Waldman, M.: See Venkatachalam, C.M. Wang, Z.: See Lupo, J.A.
AUTHOR/TITLE INDEX Weber, H.: See Uhrig, U. Welsh, W.J.: See Nair, A.C. Wildman, S.A. and Crippen, G.M. Three-dimensional molecular descriptors and a novel QSAR method, 161 Willett, P.: See Raymond, J.W. Winiwarter, S., Ax, F., Lennerna¨ s, H., Hallberg, A., Pettersson, C. and Karle´ n, A. Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability, 273 Winkler, D.A. Foreword, 321
III
Yoneda, S., Yoneda, T., Kurihara, Y. and Umeyama, H. Motion of an antiviral compound in a rhinovirus capsid under rotational symmetry boundary conditions, 19 Yoneda, T.: See Yoneda, S. Yoshioki, S. Application of the independent molecule model to the calculation of free energy and rigid-body motions of water hexamers, 487 Zhang, H. and Liu, C.-Q. RNAStudio, a full-featured object-oriented program for visualizing RNA secondary structures, 1