Journal of Computational Chemistry, Volume 30

Volume 30, Number 1, 15 January 2009

• Gernot Frenking, Charles L. Brooks III, Shigeyoshi Sakaki:
  Editors' note. 1
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• Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno:
  Hydrodynamic modeling of diffusion tensor properties of flexible molecules. 2-13
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• Olga Yuzlenko, Katarzyna Kiec-Kononowicz:
  Molecular modeling of A₁ and A_2A adenosine receptors: Comparison of rhodopsin- and beta₂-adrenergic-based homology models through the docking studies. 14-32
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• Bing Niu, Lin Lu, Liang Liu, Tian Hong Gu, Kai-Yan Feng, Wen-Cong Lu, Yu-Dong Cai:
  HIV-1 protease cleavage site prediction based on amino acid property. 33-39
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• Yuto Komeiji, Takeshi Ishikawa, Yuji Mochizuki, Hiroshi Yamataka, Tatsuya Nakano:
  Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation. 40-50
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• Bryan M. Wong:
  Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher. 51-56
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• Matthew A. Addicoat, Gregory F. Metha:
  Kick: Constraining a stochastic search procedure with molecular fragments. 57-64
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• Lukás Bucinský, Stanislav Biskupic, Michal Ilcin, Vladimír Lukes, Viliam Laurinc:
  On relativistic effects in ground state potential curves of Zn₂, Cd₂, and Hg₂ dimers. A CCSD(T) study. 65-74
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• Daniel Escudero, Antonio Frontera, David Quiñonero, Pere M. Deyà:
  Interplay between anion-pi and hydrogen bonding interactions. 75-82
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• Wissam Helal, Stefano Evangelisti, Thierry Leininger, Daniel Maynau:
  Ab-initio multireference study of an organic mixed-valence Spiro molecular system. 83-92
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• Weiyang Chen, Bo Liao, Wen Zhu, Hao Liu, Qingguang Zeng:
  An ant colony pairwise alignment based on the dot plots. 93-97
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• A. Martín Pendás, M. A. Blanco, E. Francisco:
  Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective. 98-109
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• Gota Kikugawa, Rossen Apostolov, Narutoshi Kamiya, Makoto Taiji, Ryutaro Himeno, Haruki Nakamura, Yasushige Yonezawa:
  Application of MDGRAPE-3, a special purpose board for molecular dynamics simulations, to periodic biomolecular systems. 110-118
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• A. S. Zyubin, A. M. Mebel, M. Hayashi, H. C. Chang, S. H. Lin:
  Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond. 119-131
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• Michael D. Altman, Jaydeep P. Bardhan, Jacob K. White, Bruce Tidor:
  Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elements. 132-153
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• Nikolaj Otte, Marco Bocola, Walter Thiel:
  Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. 154-162
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• Ke Chen, Yingfu Jiang, Li Du, Lukasz A. Kurgan:
  Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs. 163-172
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Volume 30, Number 2, 30 January 2009

• Juan M. Ramírez-Anguita, Àngels González-Lafont, José M. Lluch:
  Formation pathways of DMSO from DMS-OH in the presence of O₂ and NO_x: A theoretical study. 173-182
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• Wen Lai Huang, Qingshan Zhu:
  DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states. 183-190
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• Dmitri V. Sakharov, Carmay Lim:
  Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions. 191-202
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• Artur Galstyan, Ernst-Walter Knapp:
  Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes. 203-211
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• Chris Oostenbrink:
  Efficient free energy calculations on small molecule host-guest systems - A combined linear interaction energy/one-step perturbation approach. 212-221
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• Anmin Zheng, Shang-Bin Liu, Feng Deng:
  ¹³C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models. 222-235
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• Hui Zhang, Guiling Zhang, Jing-Yao Liu, Miao Sun, Bo Liu, Ze-Sheng Li:
  Theoretical study on the reaction of SiH(CH₃)₃ with SiH₃ radical. 236-242
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• Alexey Aleksandrov, Thomas Simonson:
  Molecular mechanics models for tetracycline analogs. 243-255
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• Xiaolei Zhu, Luhua Lai:
  A novel method for enzyme design. 256-267
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• Edgar Luttmann, Daniel L. Ensign, Vaidyanathan Vishal, Mike Houston, Noam Rimon, Jeppe Øland, Guha Jayachandran, Mark Friedrichs, Vijay S. Pande:
  Accelerating molecular dynamic simulation on the cell processor and Playstation 3. 268-274
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• Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth:
  Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. 275-284
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• Chao Deng, Xiao-Peng Wu, Xiao-Ming Sun, Yi Ren, Ying-Hong Sheng:
  Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysis. 285-294
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• Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Zong-Wen Pang, Li-Qin Du, Kuo-Chen Chou:
  Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design. 295-304
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• Li-Ping Ju, Ke-Li Han, John Z. H. Zhang:
  Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions. 305-316
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• Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay:
  Quantum chemistry in parallel with PQS. 317-335
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Volume 30, Number 3, February 2009

• Edmond P. F. Lee, Daniel K. W. Mok, Foo-Tim Chau, John M. Dyke:
  A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO₂^-. 337-345
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• Ján Busa, Shura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, Ming-Chya Wu:
  Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes. 346-357
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• Yi Ren, Hiroshi Yamataka:
  Does alpha-effect exist in E2 reactions? A G2(+) investigation. 358-365
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• Ivo Cacelli, Carlo Federico Lami, Giacomo Prampolini:
  Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases. 366-378
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• A. J. C. Varandas:
  Møller-Plesset perturbation energies and distances for HeC₂₀ extrapolated to the complete basis set limit. 379-388
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• Al Mokhtar Lamsabhi, Otilia Mó, Soledad Gutiérrez-Oliva, Patricia Pérez, Alejandro Toro-Labbé, Manuel Yáñez:
  The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective. 389-398
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• Lingchun Song, Jinshuai Song, Yirong Mo, Wei Wu:
  An efficient algorithm for energy gradients and orbital optimization in valence bond theory. 399-406
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• Wan-Chun Cheng, Soonmin Jang, Chen-Chang Wu, Ren-Jie Lin, Hsiu-Feng Lu, Feng-Yin Li:
  Site specificity of the ^alphaC-H bond dissociation energy for a naturally occurring beta-hairpin peptide - An ab initio study. 407-414
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• C. Mediavilla, José Tortajada, V. G. Baonza:
  Modeling high pressure reactivity in unsaturated systems: Application to dimethylacetylene. 415-422
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• Yinglong Miao, Peter J. Ortoleva:
  Molecular dynamics/order parameter extrapolation for bionanosystem simulations. 423-437
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• Li-Qin Xue, Xian-Yong Pang, Gui-Chang Wang:
  Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study. 438-446
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• Maik Goette, Helmut Grubmüller:
  Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes. 447-456
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• Loukas Petridis, Jeremy C. Smith:
  A molecular mechanics force field for lignin. 457-467
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• Cristopher Camacho, Henryk A. Witek, Shigeyoshi Yamamoto:
  Intruder states in multireference perturbation theory: The ground state of manganese dimer. 468-478
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• Stephan Frickenhaus, Srinivasaraghavan Kannan, Martin Zacharias:
  Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping. 479-492
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• Hao Zhang, Yun-Hong Zhang, Feng Wang:
  Theoretical understanding on the v₁-SO₄^2- band perturbed by the formation of magnesium sulfate ion pairs. 493-503
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Volume 30, Number 4, March 2009

• Rong Wang, Jian-Sheng Wang, Gui-Rong Liu, Jongyoon Han, Yu-Zong Chen:
  Simulation of DNA electrophoresis in systems of large number of solvent particles by coarse-grained hybrid molecular dynamics approach. 505-513
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• Daan P. Geerke, Sandra Luber, Koni H. Marti, Wilfred F. van Gunsteren:
  On the direct calculation of the free energy of quantization for molecular systems in the condensed phase. 514-523
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• Wenli Zou, Wenjian Liu:
  Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At). 524-539
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• Katalin E. Kövér, Tamás Beke, András Lipták, András Perczel:
  Combined NMR three-bond scalar coupling measurements and QM calculations to calculate OH-rotamer equilibrium of polyalcohols. 540-550
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• Inmaculada García Cuesta, Alfredo M. J. Sánchez De Merás, Stefano Pelloni, Paolo Lazzeretti:
  Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene. 551-564
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• Lei Yang, Jing-Yao Liu, Su-Qin Wan, Ze-Sheng Li:
  Theoretical studies of the reactions of CF₃CHCLOCHF₂/CF₃CHFOCHF₂ with OH radical and Cl atom and their product radicals with OH. 565-580
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• Darren J. Simpson, Thomas Bredow, Andrea R. Gerson:
  MSINDO study of acid promoted dissolution of planar MgO and NiO surfaces. 581-588
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• Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski:
  Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids. 589-600
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• Keith T. Butler, F. Javier Luque, Xavier Barril:
  Toward accurate relative energy predictions of the bioactive conformation of drugs. 601-610
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• Li Wang, Jing-Yao Liu, Hong Gao, Su-Qin Wan, Ze-Sheng Li:
  Dual-level direct dynamics studies for the reactions of OH radical with bromine-substituted ethanes. 611-620
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• Oliver J. Clarke, Martin J. Parker:
  Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model. 621-630
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• Zunnan Huang, Chung F. Wong:
  Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein docking. 631-644
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• Zanxia Cao, Zhixiong Lin, Jun Wang, Haiyan Liu:
  Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field. 645-660
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• V. Ganesh:
  MeTA studio: A cross platform, programmable IDE for computational chemist. 661-672
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Volume 30, Number 5, 15 April 2009

• Andreas Vitalis, Rohit V. Pappu:
  ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions. 673-699
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• Pei-Kun Yang, Carmay Lim:
  Strategies to model the near-solute solvent molecular density/polarization. 700-709
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• Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria João Ramos:
  Role of the variable active site residues in the function of thioredoxin family oxidoreductases. 710-724
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• Yun-Xiang Lu, Jian-Wei Zou, Ji-Cai Fan, Wen-Na Zhao, Yong-Jun Jiang, Qing-Sen Yu:
  Ab initio calculations on halogen-bonded complexes and comparison with density functional methods. 725-732
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• Jeffrey S. Tan, Stephan X. M. Boerrigter, Raymond P. Scaringe, Kenneth R. Morris:
  Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges. 733-742
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• Lonnie D. Crosby, Shawn M. Kathmann, Theresa L. Windus:
  Implementation of dynamical nucleation theory with quantum potentials. 743-749
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• Pär Söderhjelm, Ulf Ryde:
  Conformational dependence of charges in protein simulations. 750-760
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• Volker Hähnke, Bettina Hofmann, Tomislav Grgat, Ewgenij Proschak, Dieter Steinhilber, Gisbert Schneider:
  PhAST: Pharmacophore alignment search tool. 761-771
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• Yingfu Jiang, Paul Iglinski, Lukasz A. Kurgan:
  Prediction of protein folding rates from primary sequences using hybrid sequence representation. 772-783
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• Victor M. Anisimov, Vladislav L. Bugaenko:
  QM/QM docking method based on the variational finite localized molecular orbital approximation. 784-798
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• Frank Eckert, Ivo Leito, Ivari Kaljurand, Agnes Kütt, Andreas Klamt, Michael Diedenhofen:
  Prediction of acidity in acetonitrile solution with COSMO-RS. 799-810
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• Grzegorz Mazur, Radoslaw Wlodarczyk:
  Application of the dressed time-dependent density functional theory for the excited states of linear polyenes. 811-817
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• Loriano Storchi, Giuseppe Vitillaro, Francesco Tarantelli:
  Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization. 818-825
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• Hiroaki Umeda, Yuichi Inadomi, Hiroaki Honda, Umpei Nagashima:
  Parallel Fock matrix construction program for molecular orbital calculation - Specific computer with a hierarchical network. 826-831
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• Sandro Chiodo, Nino Russo:
  One-electron spin-orbit contribution by effective nuclear charges. 832-839
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Volume 30, Number 6, 30 April 2009

• Hua Zhu, Daiqian Xie:
  N₂O in small para-hydrogen clusters: Structures and energetics. 841-846
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• Hua-Qing Yang, Song Qin, Song Qin, Chang-Wei Hu:
  Theoretical study on the gas-phase reaction mechanism between nickel monoxide and methane for syngas production. 847-863
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• Mark S. Friedrichs, Peter Eastman, Vaidyanathan Vishal, Mike Houston, Scott Legrand, Adam L. Beberg, Daniel L. Ensign, Christopher M. Bruns, Vijay S. Pande:
  Accelerating molecular dynamic simulation on graphics processing units. 864-872
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• Gwonchan Yoon, Hyeong-Jin Park, Sungsoo Na, Kilho Eom:
  Mesoscopic model for mechanical characterization of biological protein materials. 873-880
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• Jason Martin, Jon Baker, Peter Pulay:
  Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. 881-883
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• Jorge A. Vila, Héctor A. Baldoni, Harold A. Scheraga:
  Performance of density functional models to reproduce observed ¹³C^alpha chemical shifts of proteins in solution. 884-892
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• T. R. Walsh, T. Liang:
  A multipole-based water potential with implicit polarization for biomolecular simulations. 893-899
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• Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao:
  A novel method for protein-ligand binding affinity prediction and the related descriptors exploration. 900-909
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• Amanda M. Salisburg, Ashley L. Deline, Katrina W. Lexa, George C. Shields, Karl N. Kirschner:
  Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. 910-921
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• Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi, Neelima Sapre:
  A group center overlap based approach for "3D QSAR" studies on TIBO derivatives. 922-933
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• Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi, Andrea Vittadini:
  Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. 934-939
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• Peng Zhou, Feifei Tian, Zhicai Shang:
  2D depiction of nonbonding interactions for protein complexes. 940-951
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• Yi Luo, Satoshi Maeda, Koichi Ohno:
  Automated exploration of stable isomers of H⁺(H₂O)_n (n = 5-7) via ab initio calculations: An application of the anharmonic downward distortion following algorithm. 952-961
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• Hajime Okamoto, Tetsuo Yamada, Shuichiro Kihara, Kazumasa Takechi, Hiroyuki Takagi, Kyozaburo Takeda:
  Conformational transitions of cyclic D, L-peptides. 962-973
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• Emanuel H. Rubensson, Elias Rudberg, Pawel Salek:
  Truncation of small matrix elements based on the Euclidean norm for blocked data structures. 974-977
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• Guohua Gao, Xiang Xu, Hong Seok Kang:
  A theoretical study on fullerene-dizincocene hybrids. 978-982
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• Jakub Kaminský, Jirí sEbek, Petr Bour:
  Molecular dynamics with restrictions derived from optical spectra. 983-991
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• Sarah Remmert, Carol Parish:
  Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives. 992-998
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• Ilya V. Loksha, James R. Maiolo III, Cheng W. Hong, Albert Ng, Christopher D. Snow:
  SHARPEN - Systematic Hierarchical Algorithms for Rotamers and Proteins on an Extended Network. 999-1005
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Volume 30, Number 7, May 2009

• Cun-Xi Liu, Ze-Rong Li, Chong-Wen Zhou, Xiang-Yuan Li:
  Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration. 1007-1015
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• James S. Wright, Hooman Shadnia, Leonid L. Chepelev:
  Stability of carbon-centered radicals: Effect of functional groups on the energetics of addition of molecular oxygen. 1016-1026
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• Erika Ivonne López-Martínez, Luz María Rodríguez-Valdez, Norma Flores-Holguín, Alfredo Márquez-Lucero, Daniel Glossman-Mitnik:
  Theoretical study of electronic properties of organic photovoltaic materials. 1027-1037
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• Shunzhou Wan, Peter V. Coveney:
  A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes. 1038-1050
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• Lixin Zhan, Jeff Z. Y. Chen, Wing-Ki Liu:
  Comparison of predicted native structures of Met-enkephalin based on various accessible-surface-area solvent models. 1051-1058
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• Xavier Periole, Lucy R. Allen, Kamil Tamiola, Alan E. Mark, Emanuele Paci:
  Probing the free energy landscape of the FBP28WW domain using multiple techniques. 1059-1068
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• Stanislav Böhm, Otto Exner:
  Interaction of two functional groups through the benzene ring: Theory and experiment. 1069-1074
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• Miguel A. F. de Souza, Elizete Ventura, Regiane C. M. U. Araújo, Mozart N. Ramos, Silmar A. do Monte:
  CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole. 1075-1081
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• Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino:
  An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. 1082-1092
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• Heiko Jacobsen:
  Chemical bonding in view of electron charge density and kinetic energy density descriptors. 1093-1102
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• Jin Wang, Jin Huai Liu:
  Novel bi-transition metallic encapsulated naphthalene-like Si₂₀ prismatic cage: A DFT investigation. 1103-1110
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• Laura R. Hofto, Caroline E. Lee, Mauricio Cafiero:
  The importance of aromatic-type interactions in serotonin synthesis: Protein-ligand interactions in tryptophan hydroxylase and aromatic amino acid decarboxylase. 1111-1115
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• Young Kee Kang, Nam Sook Kang:
  Conformational preferences of N-methoxycarbonyl proline dipeptide. 1116-1127
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• Hong-Liang Xu, Fang-Fang Wang, Zhi-Ru Li, Bing-Qiang Wang, Di Wu, Wei Chen, Guang-Tao Yu, Feng Long Gu, Yuriko Aoki:
  The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube. 1128-1134
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• Ji-Lai Li, Cai-Yun Geng, Yuxiang Bu, Xu-Ri Huang, Chia-Chung Sun:
  Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations. 1135-1145
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• Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez:
  Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution. 1146-1159
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• Daniel Seeliger, Bert L. de Groot:
  tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules. 1160-1166
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• Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre:
  WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach. 1167-1173
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• Zuzana Jirousková, Radka Svobodová Vareková, Jakub Vanek, Jaroslav Koca:
  Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme. 1174-1178
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Volume 30, Number 8, June 2009

• Ahmed Dkhissi, Jean Marie Ducéré, Ralf Blossey, Claude Pouchan:
  Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers? 1179-1184
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• K. S. Kang, J. W. Davenport, J. Glimm, D. E. Keyes, M. McGuigan:
  Linear augmented Slater-type orbital method for free standing clusters. 1185-1193
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• Oana Cramariuc, Terttu I. Hukka, Tapio T. Rantala, Helge Lemmetyinen:
  Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad. 1194-1201
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• Xue-Gang Yang, Duan Chen, Min Wang, Ying Xue, Yu Zong Chen:
  Prediction of antibacterial compounds by machine learning approaches. 1202-1211
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• M. Fernanda Rey-Stolle, Marta Enciso, Antonio Rey:
  Topology-based models and NMR structures in protein folding simulations. 1212-1219
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• Pedro A. Derosa:
  A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers. 1220-1228
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• Miguel Arenas, M. Carmen Villaverde, Fredy Sussman:
  Prediction and analysis of binding affinities for chemically diverse HIV-1 PR inhibitors by the modified SAFE_p approach. 1229-1240
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• Aneta Jezierska, Jaroslaw J. Panek:
  Investigations of an O-H * * * S hydrogen bond via Car-Parrinello and path integral molecular dynamics. 1241-1250
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• Yan Zhang, Chang-Sheng Wang:
  Estimation on the intramolecular 10-membered ring N-H***O-C hydrogen-bonding energies in glycine and alanine peptides. 1251-1260
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• Vincent Liégeois, Benoît Champagne:
  Vibrational Raman optical activity of pi-conjugated helical systems: Hexahelicene and heterohelicenes. 1261-1278
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• Lin Jin, Yi-Hong Ding:
  Stability of N₄^2--based sandwich-like energetic complexes [N₄TiN₄]^2-: Effect of spins and counterions. 1279-1289
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• Michael Gilleßen, Richard Dronskowski:
  A combinatorial study of full Heusler alloys by first-principles computational methods. 1290-1299
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• Michael Devereux, Paul L. A. Popelier, Iain M. McLay:
  Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. 1300-1318
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• Celestino Angeli:
  On the nature of the pi -> pi* ionic excited states: The V state of ethene as a prototype. 1319-1333
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• Jinhyuk Lee, Sihyun Ham, Wonpil Im:
  Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance. 1334-1343
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• Jian-Ding Qiu, San-Hua Luo, Jian-Hua Huang, Ru-Ping Liang:
  Using support vector machines for prediction of protein structural classes based on discrete wavelet transform. 1344-1350
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• Yasuomi Kiyota, Jun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, Hiroshi Nakatsuji:
  A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein. 1351-1359
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Volume 30, Number 9, 15 July 2009

• Liuming Yan, Changle Shao, Xiaobo Ji:
  Evaluation of electroosmotic drag coefficient of water in hydrated sodium perfluorosulfonate electrolyte polymer. 1361-1370
  Electronic Edition (link) BibTeX
• Jan Fuhrmann, Alexander Rurainski, Hans-Peter Lenhof, Dirk Neumann:
  A new method for the gradient-based optimization of molecular complexes. 1371-1378
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• Anatoliy Volkov, Tibor Koritsanszky, Michal Chodkiewicz, Harry F. King:
  On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis. 1379-1391
  Electronic Edition (link) BibTeX
• Cherumuttathu H. Suresh, Neetha Mohan, K. Periya Vijayalakshmi, Renjumon George, Janice M. Mathew:
  Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine. 1392-1404
  Electronic Edition (link) BibTeX
• Arghya Barman, Woody Taves, Rajeev Prabhakar:
  Insights into the mechanism of methionine oxidation catalyzed by metal (Cu²⁺, Zn²⁺, and Fe³⁺) - Amyloid beta (Abeta) peptide complexes: A computational study. 1405-1413
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• Xuan Xiao, Pu Wang, Kuo-Chen Chou:
  GPCR-CA: A cellular automaton image approach for predicting G-protein-coupled receptor functional classes. 1414-1423
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• Jianming Wu, Xin Xu:
  Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction. 1424-1444
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• Sándor Kristyán:
  Interesting properties of Thomas-Fermi kinetic and Parr electron-electron-repulsion DFT energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systems. 1445-1453
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• Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann:
  Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters. 1454-1464
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• F. Iori, Rosa Di Felice, E. Molinari, Stefano Corni:
  GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water. 1465-1476
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• Juan M. Ramírez-Anguita, Àngels González-Lafont, José M. Lluch:
  Formation pathways of DMSO₂ in the addition channel of the OH-initiated DMS oxidation: A theoretical study. 1477-1489
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• Lennart Nilsson:
  Efficient table lookup without inverse square roots for calculation of pair wise atomic interactions in classical simulations. 1490-1498
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• Alexander Rurainski, Andreas Hildebrandt, Hans-Peter Lenhof:
  A consensus line search algorithm for molecular potential energy functions. 1499-1509
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• Riccardo Concu, Gianni Podda, Eugenio Uriarte, Humberto González Díaz:
  Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials. 1510-1520
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• Meiyan Wang, Lin Cheng, Bo Hong, Zhijian Wu:
  Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theory. 1521-1531
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• Dray-Ming Shien, Tzong-Yi Lee, Wen-Chi Chang, Justin Bo-Kai Hsu, Jorng-Tzong Horng, Po-Chiang Hsu, Ting-Yuan Wang, Hsien-Da Huang:
  Incorporating structural characteristics for identification of protein methylation sites. 1532-1543
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