Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors Anna Maria AlmericoMarco TutoneAntonino Lauria Original Paper 30 November 2011 Pages: 2885 - 2895
Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine Li Xiao-HongZhang Rui-ZhouZhang Xian-Zhou Original Paper 30 November 2011 Pages: 2897 - 2905
Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites Małgorzata SzelągDamian MikulskiMarcin Molski Original Paper Open access 30 November 2011 Pages: 2907 - 2916
Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds Homa AzizianFarzaneh NabatiMassoud Amanlou Original Paper 03 December 2011 Pages: 2917 - 2927
Protein kinase C mediated pH i -regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism Po-Tsang HuangChien-Hsing LeeKuo-Long Lou Original Paper 03 December 2011 Pages: 2929 - 2941
Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity Jinan WangFangfang WangYonghua Wang Original Paper 03 December 2011 Pages: 2943 - 2958
A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F–H…π interactions between HF and LBBL (L = −H, ∶CO, :NN, –Cl, –CN and –NC) Zhao-ming YangLin ZhangLei Yang Original Paper 25 November 2011 Pages: 2959 - 2969
Structure prediction and binding sites analysis of curcin protein of Jatropha curcas using computational approaches Mugdha SrivastavaShishir K. GuptaNandita Singh Original Paper 07 December 2011 Pages: 2971 - 2979
Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study Zohreh AhadiMuhammad ShadmanFarid Asgari Original Paper 08 December 2011 Pages: 2981 - 2991
Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study Huai-Qian WangHui-Fang LiXiao-Yu Kuang Original Paper 07 December 2011 Pages: 2993 - 3001
High-pressure phase transition and thermoelastic properties of europium chalcogenides Dinesh C. GuptaKailash C. Singh Original Paper 26 November 2011 Pages: 3003 - 3012
Molecular design of aminopolynitroazole-based high-energy materials Vikas D. GhuleDharavath SrinivasSurya P. Tewari Original Paper 09 December 2011 Pages: 3013 - 3020
SWIFT MODELLER v2.0: a platform-independent GUI for homology modeling Abhinav MathurShankaracharyaAmbarish S. Vidyarthi Original Paper 09 December 2011 Pages: 3021 - 3023
Computational study of the Sonogashira cross-coupling reaction in the gas phase and in dichloromethane solution Lauri SikkJaana Tammiku-TaulAndrás Kotschy Original Paper 10 December 2011 Pages: 3025 - 3033
Theoretical prediction of the binding free energy for mutants of replication protein A Claudio CarraJanapriya SahaFrancis A. Cucinotta Original Paper 10 December 2011 Pages: 3035 - 3049
A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters Wenhui ZhongYuxia LiuDongju Zhang Original Paper 13 December 2011 Pages: 3051 - 3060
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au n M (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters Yan-Fang LiAi-Jie MaoXiao-Yu Kuang Original Paper 14 December 2011 Pages: 3061 - 3072
On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study Agnieszka ZawadaAnna Kaczmarek-KędzieraWojciech Bartkowiak Original Paper Open access 17 December 2011 Pages: 3073 - 3086
Pharmacophore modeling and virtual screening studies to identify new c-Met inhibitors Wenting TaiTao LuYadong Chen Original Paper 28 December 2011 Pages: 3087 - 3100
Structural, electronic, and elastic properties of K-As compounds: a first principles study Havva Bogaz OzisikKemal ColakogluHaci Ozisik Original Paper 30 December 2011 Pages: 3101 - 3112
Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies Hongke WangZhengguo HuangLingfei Guo Original Paper 03 January 2012 Pages: 3113 - 3123
Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity Yong PanWeihua ZhuHeming Xiao Original Paper 03 January 2012 Pages: 3125 - 3138
Structural analysis of secretory phospholipase A2 from Clonorchis sinensis: therapeutic implications for hepatic fibrosis Gururao HariprasadPunit KaurManoj Kumar Original Paper 04 January 2012 Pages: 3139 - 3145
Dynamical probing of allosteric control in nuclear receptors Mark A. Cunningham Original Paper 06 January 2012 Pages: 3147 - 3152
Experimental and theoretical study of dilute polyacrylamide solutions: effect of salt concentration Panke ChenLin YaoBo Jiang Original Paper 08 January 2012 Pages: 3153 - 3160
Planar π-aromatic C3h B6H 3 + and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H 3 + and D2h C4H4 Da-Zhi LiHai-Gang LuSi-Dian Li Original Paper 10 January 2012 Pages: 3161 - 3167
Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle Brigitta ElsässerSilvia Dohmeier-FischerGregor Fels Original Paper 12 January 2012 Pages: 3169 - 3179
Inter- versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic control N. V. Suresh KumarU. Deva PriyakumarTushar Kanti Chakraborty Original Paper 12 January 2012 Pages: 3181 - 3197
Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs Laleh AlisaraieIsabelle Rouiller Original Paper Open access 14 January 2012 Pages: 3199 - 3212
Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70 Xiao-Yuan RenCai-Ying Jiang Original Paper 14 January 2012 Pages: 3213 - 3217
Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube Shi-Ling SunYang-Yang HuLi-Zhu Hao Original Paper 14 January 2012 Pages: 3219 - 3225
Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis Fangfang WangZhi MaYonghua Wang Original Paper 15 January 2012 Pages: 3227 - 3242
First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation Francisco C. A. LimaRommel B. VianaAlbérico B. F. da Silva Original Paper 15 January 2012 Pages: 3243 - 3253
Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers Damian MikulskiMarcin Molski Original Paper 15 January 2012 Pages: 3255 - 3266
Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2 Sugunadevi SakkiahSundarapandian ThangapandianKeun Woo Lee Original Paper 18 January 2012 Pages: 3267 - 3282
Vector correlations in the F + HO → HF + O reaction and its isotopic variant Dan ZhaoTianShu ChuCe Hao Original Paper 18 January 2012 Pages: 3283 - 3289
Self-assembly of DNA on a gapped carbon nanotube Alfredo D. BobadillaJorge M. Seminario Original Paper 18 January 2012 Pages: 3291 - 3300
Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis Lorenzo FernandezIñaki TuñónPedro Amorós Original Paper 18 January 2012 Pages: 3301 - 3310
Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors Yunxiang LuHaiying LiWeiliang Zhu Original Paper 18 January 2012 Pages: 3311 - 3320
Large gallanes and the PSEPT theory: a theoretical study of Ga n H n+2 clusters (n = 7–9) Mohamed MaatallahDriss CherqaouiJoel F. Liebman Original Paper 19 January 2012 Pages: 3321 - 3328
Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect Jie YangLi-Xin CaoGui-Chang Wang Original Paper 20 January 2012 Pages: 3329 - 3339
Study of semiconducting nanomaterials under pressure Dinesh C. GuptaP. Rana Original Paper 22 January 2012 Pages: 3341 - 3350
In-silico modeling of a novel OXA-51 from β-lactam-resistant Acinetobacter baumannii and its interaction with various antibiotics Vishvanath TiwariIsha NagpalRajeswari R. Moganty Original Paper 22 January 2012 Pages: 3351 - 3361
Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be) Andrea Michalkova ScottTetyana PetrovaJerzy Leszczynski Original Paper 21 January 2012 Pages: 3363 - 3378
The solvation study of carbon, silicon and their mixed nanotubes in water solution Haleh Hashemi HaeriSepideh KetabiSeyed Majid Hashemianzadeh Original Paper 21 January 2012 Pages: 3379 - 3388
Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity Komal KalaniDharmendra Kumar YadavNitasha Suri Original Paper 21 January 2012 Pages: 3389 - 3413
Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes? Ying ChenHong-xia WangXuan-zhang Wang Original Paper 21 January 2012 Pages: 3415 - 3425
Does Al4H 14 — cluster anion exist? High-level ab initio study Jerzy Moc Original Paper Open access 27 January 2012 Pages: 3427 - 3438
hβ2R–Gαs complex: prediction versus crystal structure—how valuable are predictions based on molecular modeling studies? Andrea StraßerHans-Joachim Wittmann Short Comment 06 December 2011 Pages: 3439 - 3444