Ab initio studies on the decomposition kinetics of CF3OCF2O radical Hari Ji SinghBhupesh Kumar Mishra Original Paper 19 May 2010 Pages: 415 - 422
Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions close to the surface of silicon nanoparticles Lesya BorowskaStephan FritzscheArtëm E. Masunov Original Paper 20 May 2010 Pages: 423 - 428
Metals in proteins: cluster analysis studies Juan A. C. TamamesMaria João Ramos Original Paper 21 May 2010 Pages: 429 - 442
Discovery of new β-d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening Reema Abu KhalafAhmed Mutanabbi AbdulaMutasem O. Taha Original Paper 21 May 2010 Pages: 443 - 464
Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations Dhurairajan SenthilnathanSundararajan VaideeswaranGernot Frenking Original Paper 22 May 2010 Pages: 465 - 475
Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods Jianxin ChengGuixia LiuYun Tang Original Paper 25 May 2010 Pages: 477 - 493
Computational simulations of structural role of the active-site W374C mutation of acetyl-coenzyme-A carboxylase: Multi-drug resistance mechanism Xiao-Lei ZhuWen-Chao YangGuang-Fu Yang Original Paper 25 May 2010 Pages: 495 - 503
The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory Paul BlowersBo Gyeong Kim Original Paper 28 May 2010 Pages: 505 - 514
Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer Ming-Hui LiQuan LuoZe-Sheng Li Original Paper 29 May 2010 Pages: 515 - 526
A computational study of atomic oxygen-doped silicon carbide nanotubes Maryam MirzaeiMahmoud Mirzaei Original Paper 29 May 2010 Pages: 527 - 531
Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase Nirmal K. PrasadVaibhav VindalManoj Kumar Original Paper 29 May 2010 Pages: 533 - 541
Molecular modeling of lanthionine synthetase component C-like protein 2: a potential target for the discovery of novel type 2 diabetes prophylactics and therapeutics Pinyi LuDavid R. BevanJosep Bassaganya-Riera Original Paper 30 May 2010 Pages: 543 - 553
Molecular trigger for pre-transfer editing pathway in Valyl-tRNA synthetase: A molecular dynamics simulation study Li LiLong YuQiang Huang Original Paper 30 May 2010 Pages: 555 - 564
Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems Wojciech P. OziminskiTadeusz M. Krygowski Original Paper 30 May 2010 Pages: 565 - 572
Dimerization of miniature C20 and C28 fullerenes in nanoautoclave Olga E. Glukhova Original Paper 30 May 2010 Pages: 573 - 576
DFT investigation on the reaction mechanism catalyzed by α-phosphomannomutase1 in protonated/deprotonated states Hui-Ying ChuQing-Chuan ZhengHong-Xing Zhang Original Paper 30 May 2010 Pages: 577 - 585
Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus Mao ShuZhihua LinYongjun Jiang Original Paper 03 June 2010 Pages: 587 - 592
Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors Soledad Gutiérrez-Oliva Original Paper 03 June 2010 Pages: 593 - 598
dockYard–a repository to assist modeling of protein-protein docking Pralay MitraDebnath Pal Original Paper 04 June 2010 Pages: 599 - 606
Modeling and analysis of the compatibility of polystyrene/poly(methyl methacrylate) blends with four inducing effects Dan MuJian-Quan LiYi-Han Zhou Original Paper 05 June 2010 Pages: 607 - 619