• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 204 matches

• 2004
• 
  Stewart A. Adcock:
  Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield. J. Comput. Chem. 25(1): 16-27 (2004)
• 
  Ali Khalaf Al-Matar, David A. Rockstraw:
  A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters. J. Comput. Chem. 25(5): 660-668 (2004)
• 
  Martin Almlöf, Bjørn Olav Brandsdal, Johan Åqvist:
  Binding affinity prediction with different force fields: Examination of the linear interaction energy method. J. Comput. Chem. 25(10): 1242-1254 (2004)
• 
  Sergio Aragon:
  A precise boundary element method for macromolecular transport properties. J. Comput. Chem. 25(9): 1191-1205 (2004)
• 
  A. N. Artemyev, Eduardo V. Ludeña, Valentin V. Karasiev, Antonio J. Hernández:
  A finite B-spline basis set for accurate diatomic molecule calculations. J. Comput. Chem. 25(3): 368-374 (2004)
• 
  Massimiliano Aschi, Costantino Zazza, Riccardo Spezia, Cecilia Bossa, Alfredo Di Nola, Maurizio Paci, Andrea Amadei:
  Conformational fluctuations and electronic properties in myoglobin. J. Comput. Chem. 25(7): 974-984 (2004)
• 
  Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten:
  Classical force field parameters for the heme prosthetic group of cytochrome c. J. Comput. Chem. 25(13): 1613-1622 (2004)
• 
  Vinzenz Bachler:
  A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function. J. Comput. Chem. 25(3): 343-367 (2004)
• 
  Bülent Balta, Viktorya Aviyente:
  Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer - Erratum. J. Comput. Chem. 25(1): 151 (2004)
• 
  Bülent Balta, Viktorya Aviyente:
  Solvent effects on glycine II. Water-assisted tautomerization. J. Comput. Chem. 25(5): 690-703 (2004)
• 
  Harold Basch, Mark A. Ratner:
  Reduced basis set for the gold atom in cluster complexes. J. Comput. Chem. 25(7): 899-906 (2004)
• 
  Nathalie Basdevant, Daniel Borgis, Tâp Ha-Duong:
  A semi-implicit solvent model for the simulation of peptides and proteins. J. Comput. Chem. 25(8): 1015-1029 (2004)
• 
  Andy Becue, Nathalie Meurice:
  Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density. J. Comput. Chem. 25(9): 1117-1126 (2004)
• 
  Tamás Beke, Imre G. Csizmadia, András Perczel:
  On the flexibility of -peptides. J. Comput. Chem. 25(2): 285-307 (2004)
• 
  Henk Bekker, Jur P. van den Berg, Tsjerk A. Wassenaar:
  A method to obtain a near-minimal-volume molecular simulation of a macromolecule, using periodic boundary conditions and rotational constraints. J. Comput. Chem. 25(8): 1037-1046 (2004)
• 
  Michael P. Belmares, Mario Blanco, William A. Goddard III, Richard B. Ross, Gregg A. Caldwell, Shih-Hung Chou, J. Pham, Peter M. Olofson, Cristina Thomas:
  Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors. J. Comput. Chem. 25(15): 1814-1826 (2004)
• 
  Leslaw K. Bieniasz:
  Improving the accuracy of the spatial discretization in finite-difference electrochemical kinetic simulations, by means of the extended Numerov method. J. Comput. Chem. 25(8): 1075-1083 (2004)
• 
  Leslaw K. Bieniasz:
  A fourth-order accurate, Numerov-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometry. J. Comput. Chem. 25(12): 1515-1521 (2004)
• 
  Arnaud Blondel:
  Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal Alchemical path, and practical solutions. J. Comput. Chem. 25(7): 985-993 (2004)
• 
  Alexander H. Boschitsch, Marcia O. Fenley:
  Hybrid boundary element and finite difference method for solving the nonlinear Poisson-Boltzmann equation. J. Comput. Chem. 25(7): 935-955 (2004)
• 
  Edward N. Brothers, Dimas Suárez, David W. Deerfield II, Kenneth M. Merz Jr.:
  PM3-compatible zinc parameters optimized for metalloenzyme active sites. J. Comput. Chem. 25(14): 1677-1692 (2004)
• 
  Ricard Casadesús, Miquel Moreno, Àngels González-Lafont, José M. Lluch, Matthew P. Repasky:
  Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry. J. Comput. Chem. 25(1): 99-105 (2004)
• 
  Marco Cecchini, Peter Kolb, Nicolas Majeux, Amedeo Caflisch:
  Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. J. Comput. Chem. 25(3): 412-422 (2004)
• 
  Nuno M. F. S. A. Cerqueira, Pedro Alexandrino Fernandes, Leif A. Eriksson, Maria João Ramos:
  Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme. J. Comput. Chem. 25(16): 2031-2037 (2004)
• 
  Jennifer I. Chavez, Maira M. Carrillo, Kyle A. Beran:
  Isomers of C20: An energy profile III. J. Comput. Chem. 25(3): 322-327 (2004)
• 
  D. B. Chesnut, L. D. Quin:
  Nature of bonding in the sulfuryl group. J. Comput. Chem. 25(5): 734-738 (2004)
• 
  Delano P. Chong, Erik Van Lenthe, Stan J. A. van Gisbergen, Evert Jan Baerends:
  Even-tempered slater-type orbitals revisited: From hydrogen to krypton. J. Comput. Chem. 25(8): 1030-1036 (2004)
• 
  Gennady N. Chuev, Maxim V. Fedorov:
  Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model. J. Comput. Chem. 25(11): 1369-1377 (2004)
• 
  Luc Claes, Jean-Pierre François, Michael S. Deleuze:
  Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers. J. Comput. Chem. 25(1): 40-50 (2004)
• 
  Francesc Corcho, Josep Cantó, Juan Jesús Pérez:
  Comparative analysis of the conformational profile of substance P using simulated annealing and molecular dynamics. J. Comput. Chem. 25(16): 1937-1952 (2004)

skipping 174 more matches