• 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 346 matches

• 2011
• 
  Safwat Abdel-Azeim, Xin Li, Lung Wa Chung, Keiji Morokuma:
  Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies. J. Comput. Chem. 32(15): 3154-3167 (2011)
• 
  Ahmed Mutanabbi Abdula, Reema Abu Khalaf, Mohammad S. Mubarak, Mutasem O. Taha:
  Discovery of new beta-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening. J. Comput. Chem. 32(3): 463-482 (2011)
• 
  Mark James Abraham:
  Performance enhancements for GROMACS nonbonded interactions on BlueGene. J. Comput. Chem. 32(9): 2041-2046 (2011)
• 
  Mark James Abraham, Jill E. Gready:
  Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5. J. Comput. Chem. 32(9): 2031-2040 (2011)
• 
  Matthew A. Addicoat, Gregory F. Metha, Tak W. Kee:
  Density functional theory investigation of Cu(I)- and Cu(II)-curcumin complexes. J. Comput. Chem. 32(3): 429-438 (2011)
• 
  Manjaly J. Ajitha, Cherumuttathu H. Suresh:
  Role of stereoelectronic features of imine and enamine in (S)-proline catalyzed mannich reaction of acetaldehyde: An in silico study. J. Comput. Chem. 32(9): 1962-1970 (2011)
• 
  Omololu Akin-Ojo, Feng Wang:
  The quest for the best nonpolarizable water model from the adaptive force matching method. J. Comput. Chem. 32(3): 453-462 (2011)
• 
  Ala'a H. Al-Muhtaseb, Mohammednoor Altarawneh, Mansour H. Almatarneh, Raymond A. Poirier, Niveen W. Assaf:
  Theoretical study on the unimolecular decomposition of thiophenol. J. Comput. Chem. 32(12): 2708-2715 (2011)
• 
  Mohammad Alaghemandi, Joachim Schulte, Frédéric Leroy, Florian Müller-Plathe, Michael C. Böhm:
  Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics - Crystal orbital analysis. J. Comput. Chem. 32(1): 121-133 (2011)
• 
  Burak Alakent, Sena Baskan, Pemra Doruker:
  Effect of ligand binding on the intraminimum dynamics of proteins. J. Comput. Chem. 32(3): 483-496 (2011)
• 
  Abdul-Rahman Allouche:
  Gabedit - A graphical user interface for computational chemistry softwares. J. Comput. Chem. 32(1): 174-182 (2011)
• 
  Mohammednoor Altarawneh, Ala'a H. Al-Muhtaseb, Bogdan Z. Dlugogorski, Eric M. Kennedy, John C. Mackie:
  Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol. J. Comput. Chem. 32(8): 1725-1733 (2011)
• 
  Victor M. Anisimov, Claudio N. Cavasotto:
  Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain. J. Comput. Chem. 32(10): 2254-2263 (2011)
• 
  Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka:
  The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. 32(7): 1217-1227 (2011)
• 
  Svetlana Artemova, Sergei Grudinin, Stephane Redon:
  Fast construction of assembly trees for molecular graphs. J. Comput. Chem. 32(8): 1589-1598 (2011)
• 
  Svetlana Artemova, Sergei Grudinin, Stephane Redon:
  A comparison of neighbor search algorithms for large rigid molecules. J. Comput. Chem. 32(13): 2865-2877 (2011)
• 
  Fabrice Avaltroni, Clémence Corminboeuf:
  Efficiency of random search procedures along the silicon cluster series: Si_n (n = 5-10, 15, and 20). J. Comput. Chem. 32(9): 1869-1875 (2011)
• 
  Rafal A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper, David P. Tew:
  The MP2-F12 method in the TURBOMOLE program package. J. Comput. Chem. 32(11): 2492-2513 (2011)
• 
  Jon Baker, Krzysztof Wolinski:
  Isomerization of stilbene using enforced geometry optimization. J. Comput. Chem. 32(1): 43-53 (2011)
• 
  Jon Baker, Krzysztof Wolinski:
  An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies. J. Comput. Chem. 32(15): 3304-3312 (2011)
• 
  Alexander Baldes, Wim Klopper, Ján Simunek, Jozef Noga, Florian Weigend:
  Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure. J. Comput. Chem. 32(14): 3129-3134 (2011)
• 
  Trent E. Balius, Sudipto Mukherjee, Robert C. Rizzo:
  Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons. J. Comput. Chem. 32(10): 2273-2289 (2011)
• 
  Marcus N. Bannerman, Robert Sargant, Leo Lue:
  DynamO: a free σ(N) general event-driven molecular dynamics simulator. J. Comput. Chem. 32(15): 3329-3338 (2011)
• 
  Peng Bao, Zhong-Heng Yu:
  New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels. J. Comput. Chem. 32(2): 248-259 (2011)
• 
  Alexey I. Baranov, Miroslav Kohout:
  Electron localization and delocalization indices for solids. J. Comput. Chem. 32(10): 2064-2076 (2011)
• 
  Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda:
  Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O₂-O₂, N₂-N₂ and O₂-N₂. J. Comput. Chem. 32(2): 279-290 (2011)
• 
  Brad A. Bauer, Joseph E. Davis, Michela Taufer, Sandeep Patel:
  Molecular dynamics simulations of aqueous ions at the liquid-vapor interface accelerated using graphics processors. J. Comput. Chem. 32(3): 375-385 (2011)
• 
  Stephanie B. A. De Beer, Alice Glättli, Johannes Hutzler, Nico P. E. Vermeulen, Chris Oostenbrink:
  Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase. J. Comput. Chem. 32(10): 2160-2169 (2011)
• 
  Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon:
  Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO. J. Comput. Chem. 32(8): 1528-1540 (2011)
• 
  Annalisa Bordogna, Alessandro Pandini, Laura Bonati:
  Predicting the accuracy of protein-ligand docking on homology models. J. Comput. Chem. 32(1): 81-98 (2011)

skipping 316 more matches