Olga Yuzlenko, Katarzyna Kiec-Kononowicz: Molecular modeling of A1 and A2A adenosine receptors: Comparison of rhodopsin- and beta2-adrenergic-based homology models through the docking studies.14-32
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
Dmitri V. Sakharov, Carmay Lim: Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions.191-202
Artur Galstyan, Ernst-Walter Knapp: Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes.203-211
Chris Oostenbrink: Efficient free energy calculations on small molecule host-guest systems - A combined linear interaction energy/one-step perturbation approach.212-221
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
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
Yi Ren, Hiroshi Yamataka: Does alpha-effect exist in E2 reactions? A G2(+) investigation.358-365
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
A. J. C. Varandas: Møller-Plesset perturbation energies and distances for HeC20 extrapolated to the complete basis set limit.379-388
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
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
Oliver J. Clarke, Martin J. Parker: Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model.621-630
Zunnan Huang, Chung F. Wong: Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein docking.631-644
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
Software News and Updates
V. Ganesh: MeTA studio: A cross platform, programmable IDE for computational chemist.661-672
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
Pei-Kun Yang, Carmay Lim: Strategies to model the near-solute solvent molecular density/polarization.700-709
Grzegorz Mazur, Radoslaw Wlodarczyk: Application of the dressed time-dependent density functional theory for the excited states of linear polyenes.811-817
Hua Zhu, Daiqian Xie: N2O in small para-hydrogen clusters: Structures and energetics.841-846
Hua-Qing Yang, Song Qin, Chang-Wei Hu: Theoretical study on the gas-phase reaction mechanism between nickel monoxide and methane for syngas production.847-863
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
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
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
Shunzhou Wan, Peter V. Coveney: A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes.1038-1050
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
Heiko Jacobsen: Chemical bonding in view of electron charge density and kinetic energy density descriptors.1093-1102
Jin Wang, Jin Huai Liu: Novel bi-transition metallic encapsulated naphthalene-like Si20 prismatic cage: A DFT investigation.1103-1110
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
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
Daniel Seeliger, Bert L. de Groot: tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules.1160-1166
Aneta Jezierska, Jaroslaw J. Panek: Investigations of an O-H * * * S hydrogen bond via Car-Parrinello and path integral molecular dynamics.1241-1250
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
Vincent Liégeois, Benoît Champagne: Vibrational Raman optical activity of pi-conjugated helical systems: Hexahelicene and heterohelicenes.1261-1278
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