Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies Hui-fang ChaiXin-xia LiangCheng Luo Original Paper 30 October 2010 Pages: 1831 - 1840
Lignin-derived oak phenolics: a theoretical examination of additional potential health benefits of red wine William N. Setzer Original Paper 16 November 2010 Pages: 1841 - 1845
A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs Jayakanthan MannuPranitha JenardhananPremendu P. Mathur Original Paper 16 November 2010 Pages: 1847 - 1854
Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models Andrey A. SafonovElena A. RykovaMichael V. Alfimov Original Paper 16 November 2010 Pages: 1855 - 1862
Prediction of a new class of RNA recognition motif Núria Cerdà-CostaJaume BonetSandra Villegas Original Paper 17 November 2010 Pages: 1863 - 1875
Computational study of the Na+/H+ antiporter from Vibrio parahaemolyticus Assaf GanothRaphael AlhadeffIsaiah T. Arkin Original Paper 24 November 2010 Pages: 1877 - 1890
Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium Ning-Ning WeiCe HaoJieshan Qiu Original Paper 24 November 2010 Pages: 1891 - 1897
Integrating molecular docking, DFT and CoMFA/CoMSIA approaches for a series of naphthoquinone fused cyclic α-aminophosphonates that act as novel topoisomerase II inhibitors Yi MaJian-Guo WangZheng-Ming Li Original Paper 25 November 2010 Pages: 1899 - 1909
Probing solvation decay length in order to characterize hydrophobicity-induced bead–bead attractive interactions in polymer chains Siddhartha DasSuman Chakraborty Original Paper 26 November 2010 Pages: 1911 - 1918
Insights into scFv:drug binding using the molecular dynamics simulation and free energy calculation Guodong HuQinggang ZhangL. Y. Chen Original paper 26 November 2010 Pages: 1919 - 1926
Effect of the SH3-SH2 domain linker sequence on the structure of Hck kinase Heike MeiselbachHeinrich Sticht Original Paper 26 November 2010 Pages: 1927 - 1934
Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene Qiang ZhaoDacheng FengZhengting Cai Original Paper 01 December 2010 Pages: 1935 - 1939
Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation Rongwei ShiJinyu LiXiaohua Lu Original Paper 01 December 2010 Pages: 1941 - 1951
Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes Brigitta ElsässerGregor Fels Original Paper 01 December 2010 Pages: 1953 - 1962
Electronic structure study using density functional theory in organic dendrimers Rocio-Margarita Gutiérrez-PérezNorma Flores-HolguínLuz-Maria Rodriguez-Valdez Original Paper 01 December 2010 Pages: 1963 - 1972
Computational synthesis of hydrogenated fullerenes from C60 to C60H60 Elena F. Sheka Original Paper 03 December 2010 Pages: 1973 - 1984
Exploring a coarse-grained distributive strategy for finite-difference Poisson–Boltzmann calculations Meng-Juei HsiehRay Luo Original Paper Open access 03 December 2010 Pages: 1985 - 1996
Theoretical study on the interactions between methanol and imidazolium-based ionic liquids Xueying ZhuHui SunChengbu Liu Original Paper 03 December 2010 Pages: 1997 - 2004
All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters Xiang-jun KuangXin-qiang WangGao-bin Liu Original Paper 08 December 2010 Pages: 2005 - 2016
A new approach for aromaticity criterion based on electrostatic field gradient Ali Heydar PakiariNarges Bagheri Original Paper 14 December 2010 Pages: 2017 - 2027
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets Aneta BuczekTeobald KupkaMałgorzata A. Broda Original Paper Open access 14 December 2010 Pages: 2029 - 2040
Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)2 and d(CGCGAATTCGCG)2 Athanasia VarvaresouKriton Iakovou Original Paper 14 December 2010 Pages: 2041 - 2050
Structural studies of biologically active glycosylated polyamidoamine (PAMAM) dendrimers Teresa Silva BarataSunil ShaunakSteve Brocchini Original Paper 15 December 2010 Pages: 2051 - 2060
Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands Leonardo Moreira da CostaJosé Walkimar de Mesquita CarneiroLilian Weitzel Coelho Paes Original Paper 14 December 2010 Pages: 2061 - 2067
Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study Xi-Guang WeiXiao-Ming SunWai-Kee Li Original Paper 14 December 2010 Pages: 2069 - 2082
Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes Goran V. JanjićPredrag V. PetrovićSnežana D. Zarić Original Paper 16 December 2010 Pages: 2083 - 2092
Theoretical study of the electronic properties of fluorographene Cristina Nava ContrerasHeriberto Hernandez CocoletziErnesto Chigo Anota Original Paper 17 December 2010 Pages: 2093 - 2097
New insight into the formation mechanism of imidazolium-based halide salts Xueying ZhuDongju ZhangChengbu Liu Original Paper 21 December 2010 Pages: 2099 - 2102
FTIR, Raman, and UV-Vis spectroscopic and DFT investigations of the structure of iron–lead–tellurate glasses Simona RadaAdriana DeheleanEugen Culea Original Paper 21 December 2010 Pages: 2103 - 2111
Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA Junxia ZhengGaokeng XiaoPinghua Sun Original Paper 18 March 2011 Pages: 2113 - 2130