Binding efficiencies of carbohydrate ligands with different genotypes of cholera toxin B: molecular modeling, dynamics and docking simulation studies Mobashar Hussain Urf Turabe FazilSunil KumarDurg Vijai Singh Original Paper 16 March 2011 Pages: 1 - 10
A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT Jolanta N. LatosińskaJanez SeligerDorota V. Burchardt Original Paper Open access 29 March 2011 Pages: 11 - 26
Molecular modeling, docking and dynamics simulations of GNA-related lectins for potential prevention of influenza virus (H1N1) Huai-long XuChun-yang LiJin-ku Bao Original Paper 29 March 2011 Pages: 27 - 37
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease Kh. Dhanachandra SinghPalani KirubakaranJeyaraman Jeyakanthan Original Paper 29 March 2011 Pages: 39 - 51
Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide Hongqi AiChong ZhangQiang Li Original Paper 29 March 2011 Pages: 53 - 64
Application of electron conformational–genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction Nazmiye GeçenEmin SarıpınarKader Şahin Original Paper 31 March 2011 Pages: 65 - 82
Structural models of CFTR–AMPK and CFTR–PKA interactions: R-domain flexibility is a key factor in CFTR regulation Marian SiwiakAleksander EdelmanPiotr Zielenkiewicz Original Paper Open access 01 April 2011 Pages: 83 - 90
Molecular electrostatic potentials of DNA base–base pairing and mispairing Ivonne Otero-NavasJorge M. Seminario Original Paper 06 April 2011 Pages: 91 - 101
Computer-assisted design for paracetamol masking bitter taste prodrugs Hatem HejazRafik KaramanMustafa Khamis Original Paper 15 April 2011 Pages: 103 - 114
Comparative modeling of UDP-N-acetylmuramoyl-glycyl-D-glutamate-2, 6-diaminopimelate ligase from Mycobacterium leprae and analysis of its binding features through molecular docking studies Anusuya ShanmugamJeyakumar Natarajan Original Paper 15 April 2011 Pages: 115 - 125
Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes Aneta Jezierska-MazzarelloHalina SzatyłowiczTadeusz Marek Krygowski Original Paper Open access 27 April 2011 Pages: 127 - 135
DFT studies of the phenol adsorption on boron nitride sheets Jose Mario Galicia HernándezGregorio Hernández CocoletziErnesto Chigo Anota Original Paper 27 April 2011 Pages: 137 - 144
Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory Rajeev Surendran AssaryLinda J. BroadbeltLarry A. Curtiss Original Paper 27 April 2011 Pages: 145 - 150
Virtual screening and in vitro assay of potential drug like inhibitors from spices against glutathione-S-transferase of filarial nematodes Shamina AzeezRosana O. BabuReena Narayanan Original Paper 27 April 2011 Pages: 151 - 163
Theoretical investigations of a high density cage compound 10-(1-nitro-1, 2, 3, 4-tetraazol-5-yl)) methyl-2, 4, 6, 8, 12-hexanitrohexaazaisowurtzitane Jian-ying ZhangHong-chen DuYin-sheng Huang Original Paper 27 April 2011 Pages: 165 - 170
A selectivity study on mTOR/PI3Kα inhibitors by homology modeling and 3D-QSAR Ting RanTao LuYadong Chen Original Paper 27 April 2011 Pages: 171 - 186
Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking Dara AjayM. Elizabeth Sobhia Original Paper 27 April 2011 Pages: 187 - 201
Computer-aided de novo ligand design and docking/molecular dynamics study of Vitamin D receptor agonists Xiu-Long ShenMidori Takimoto-KamimuraQing-Zhi Gao Original Paper 27 April 2011 Pages: 203 - 212
Simulated Q-annealing: conformational search with an effective potential Won-joon SonSoonmin JangSeokmin Shin Original Paper 27 April 2011 Pages: 213 - 220
A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations Haiyang ZhangWei FengTianwei Tan Original Paper 27 April 2011 Pages: 221 - 227
Fuzzy oil drop model to interpret the structure of antifreeze proteins and their mutants Mateusz BanachKatarzyna PrymulaIrena Roterman Original Paper Open access 27 April 2011 Pages: 229 - 237
Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene) Andrea MichalkovaSonia TulyaniJerzy Leszczynski Original Paper 27 April 2011 Pages: 239 - 250
Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach Areum LeeDaejin KimDong Hyun Jung Original Paper 27 April 2011 Pages: 251 - 256
Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium Agata MartyniakPawel LipkowskiAleksander Filarowski Original Paper Open access 27 April 2011 Pages: 257 - 263
Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1–3) complexes Yumei DaiYuhua WangLei Yu Original Paper 27 April 2011 Pages: 265 - 274
Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au n (n = 1–9) clusters: comparison with pure gold clusters Ya-Ru ZhaoXiao-Yu KuangYan-Fang Li Original Paper 27 April 2011 Pages: 275 - 283
Receptor recognition mechanism of human influenza A H1N1 (1918), avian influenza A H5N1 (2004), and pandemic H1N1 (2009) neuraminidase Nipa JongkonChak Sangma Original Paper 27 April 2011 Pages: 285 - 293
Structural determinants of benzodiazepinedione/peptide-based p53-HDM2 inhibitors using 3D-QSAR, docking and molecular dynamics Fangfang WangYan LiYonghua Wang Original Paper 27 April 2011 Pages: 295 - 306
Noscapinoids with anti-cancer activity against human acute lymphoblastic leukemia cells (CEM): a three dimensional chemical space pharmacophore modeling and electronic feature analysis Pradeep K. NaikSeneha SantoshiHarish C. Joshi Original Paper 27 April 2011 Pages: 307 - 318
A density functional theory approach toward substituent effect in Meerwein–Eschenmoser–Claisen rearrangement Rahim GhadariAhmad Shaabani Original Paper 27 April 2011 Pages: 319 - 328
A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters Yan-Fang LiXiao-Yu KuangYa-Ru Zhao Original Paper 27 April 2011 Pages: 329 - 338
Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O Silmar A. do MonteRailton B. de AndradeSidney R. de Santana Original Paper 28 April 2011 Pages: 339 - 350
Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes Chanukorn TabtimsaiSomchai KeawwangchaiVithaya Ruangpornvisuti Original Paper 28 April 2011 Pages: 351 - 358
Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal model Shengyu LiuZhiqiang ZhangHuifang Wang Original Paper 03 May 2011 Pages: 359 - 365
Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations Miroslav PospíšilPetr KovářMichal Svoboda Original Paper 03 May 2011 Pages: 367 - 376
Molecular dynamics simulation and density functional theory studies on the active pocket for the binding of paclitaxel to tubulin Sichuan XuShaoming ChiXingkang Zhang Original Paper 03 May 2011 Pages: 377 - 391
Computational study of the electronic structures, UV-Vis spectra and static second-order nonlinear optical susceptibilities of macrocyclic thiophene derivatives Shuang HuangAi-Min RenJi-Kang Feng Original Paper 03 May 2011 Pages: 393 - 404
Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling Manish KumarNilanjana BhattacharyyaDebashis Bandyopadhyay Original Paper 28 May 2011 Pages: 405 - 418