Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H4 receptor antagonists João Paulo S. FernandesKerly Fernanda M. PasqualotoCarlos A. Brandt Original Paper 06 July 2010 Pages: 921 - 928
Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring \( \left( {\hbox{BNN}} \right)_3^{+} \) and X1X2 (X1, X2 = F, Cl, Br) Hai-tao QiFu-de RenJing-yu Wang Original Paper 06 July 2010 Pages: 929 - 937
Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques Vivek KumarParameswaran SaravananC. Gopi Mohan Original Paper 09 July 2010 Pages: 939 - 953
Structural change from doping the gold cluster Yiji TangShu-guang WangJia Li Original Paper 09 July 2010 Pages: 955 - 959
Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers Joanna E. RodeJan Cz. DobrowolskiJoanna Sadlej Original Paper Open access 11 July 2010 Pages: 961 - 970
Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b 5 Ying-Wu LinTian-Lei YingLi-Fu Liao Original Paper 11 July 2010 Pages: 971 - 978
Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes Sergio A. Payán-GómezNorma Flores-HolguínDaniel Glossman-Mitnik Original Paper 14 July 2010 Pages: 979 - 985
Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78 Hai YuShaowei LiNingshao Xia Original Paper 14 July 2010 Pages: 987 - 995
Electronic and molecular structure of M-DNA fragments Yury V. RubinLeonid F. BelousАnatolij А. Yakuba Original Paper 18 July 2010 Pages: 997 - 1006
Search for structures, potential energy surfaces, and stabilities of planar BnP(n = 1 ∼ 7) Rongwei ShiJingling ShaoXiaohua Lu Original Paper 21 July 2010 Pages: 1007 - 1016
Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study Kun YangXiao-Fang ChenBo-Zhou Wang Original Paper 22 July 2010 Pages: 1017 - 1027
Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment Kamal I. Al-Malah Original Paper 22 July 2010 Pages: 1029 - 1034
A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule Irineo Pedro ZaragozaJaime VergaraRoberto Salcedo Original Paper Open access 24 July 2010 Pages: 1035 - 1040
Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids Lizhi JiangJingyang GuXiaolei Zhu Original Paper 24 July 2010 Pages: 1041 - 1049
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis Barbara Herrera Original Paper 25 July 2010 Pages: 1051 - 1060
Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces Yongfei LiuYan WangGuangju Chen Original Paper 25 July 2010 Pages: 1061 - 1068
Structures of Au/Pt bimetallic clusters: homogeneous or segregated? Fang WangPeng LiuDongju Zhang Original Paper 28 July 2010 Pages: 1069 - 1073
Theoretical investigation of ZnO and its doping clusters Chunlei WangShuhong XuYiping Cui Original Paper 28 July 2010 Pages: 1075 - 1080
ATP and its N6-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis Paweł GruszczyńskiKrzysztof SmalaraRajmund Kaźmierkiewicz Original Paper Open access 29 July 2010 Pages: 1081 - 1090
DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr2+ metal ions Anil BodaSk. Musharaf AliSandip K. Ghosh Original Paper 30 July 2010 Pages: 1091 - 1108
Study of interactions between Mycobacterium tuberculosis proteins: SigK and anti-SigK Vasavi MalkhedBargavi GudlurUma Vuruputuri Original Paper 31 July 2010 Pages: 1109 - 1119
A tricotage-like failure of nanographene Elena F. ShekaNadezhda A. PopovaLandysh H. Shaymardanova Original Paper 03 August 2010 Pages: 1121 - 1131
First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide J. J. Hernández RosasR. E. Ramírez GutiérrezErnesto Chigo Anota Original Paper 03 August 2010 Pages: 1133 - 1139
Molecular dynamics simulation of drug uptake by polymer M. SubashiniPadma V. DevarajanMukesh Doble Original Paper 05 August 2010 Pages: 1141 - 1147
Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors Zaheer Ul HaqReaz UddinNordin Haji Lajis Original Paper 05 August 2010 Pages: 1149 - 1161
Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO2/N2 mixtures Seyedeh Saleheh RazaviSeyed Majid HashemianzadehHedayat Karimi Original Paper 08 August 2010 Pages: 1163 - 1172
Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis Manoj KumarSujata SharmaPunit Kaur Original Paper 11 August 2010 Pages: 1173 - 1182
Molecular dynamics simulations of the minor ampullate spidroin modular amino acid sequence from Parawixia bistriatra: insights into silk tertiary structure and fibre formation André M. MuradElíbio L. Rech Original Paper 11 August 2010 Pages: 1183 - 1189
3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors Ping LanWan-Na ChenWei-Min Chen Original Paper 11 August 2010 Pages: 1191 - 1205
Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: A comparative study Indrani BeraAparna LaskarNanda Ghoshal Short Comments 27 July 2010 Pages: 1207 - 1221
Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH \( \left( {{}^3\Sigma_g^{-} } \right) \) and H+, Li+, Na+, Be2+ or Mg2+ Fu-de RenJun RenShu-sen Chen Erratum 31 July 2010 Pages: 1223 - 1226