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Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations Kapil KumarKrunal PatelJ M Khire Original Paper 04 June 2015 Article: 163
Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien Adedapo S. AdeyinkaIgnacy Cukrowski Original Paper 04 June 2015 Article: 162
Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys Chih-Hao WangTe-Hua FangKuan-Chi Chao Original Paper 03 June 2015 Article: 161
Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system Zhengyang GaoShaokun LvXinxin Meng Original Paper 31 May 2015 Article: 160
Ligand effects due to resonance character in LAuCCH− (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis Guiqiu ZhangHui WangLei Fu Original Paper 31 May 2015 Article: 159
TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media Kahina BakhoucheZoubeida DhaouadiDalila Hammoutène Original Paper 31 May 2015 Article: 158
Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F2CSe•••NH3•••HX Xin GuoQingzhong Li Original Paper 28 May 2015 Article: 157
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors Alejandro Morales-BayueloRicardo A. MatuteJulio Caballero Original Paper 28 May 2015 Article: 156
Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities Lin LinJucai Yang Original Paper 24 May 2015 Article: 155
Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study Baoqian ChiYi LiuXinluo Zhao Original Paper 23 May 2015 Article: 154
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT Athanassios C. TsipisDimitrios N. Gkarbounis Original Paper 23 May 2015 Article: 153
Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2 + cationic dimer: one-face dehydrogenation versus flip dehydrogenation Jun MaRong LiZhi-yuan Geng Original Paper 22 May 2015 Article: 152
Comparative modeling of hypothetical amyloid pores based on cylindrin Magdalena ZulpoMalgorzata Kotulska Original Paper 21 May 2015 Article: 151
Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile Ricardo D’A. GarciaVinícius G. MaltarolloGustavo H. G. Trossini Original Paper 21 May 2015 Article: 150
Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water Meena Devi J Original Paper 20 May 2015 Article: 149
Towards thermally stable cyclophanediene-dihydropyrene photoswitches Nasir KhanNadeem S. SheikhKhurshid Ayub Original Paper 20 May 2015 Article: 148
Structures, stability, and electronic properties of novel superalkali-halogen clusters Ambrish Kumar SrivastavaNeeraj Misra Original Paper 20 May 2015 Article: 147
Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes Laura Verónica Henao-HolguínVladimir A. Basiuk Original Paper 20 May 2015 Article: 146
A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field Fu-de RenDuan-lin CaoMan Li Original Paper 20 May 2015 Article: 145
EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions Johannes T. MargrafMatthias HennemannTimothy Clark Software Report Open access 17 May 2015 Article: 144
A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds Cuicui LiuYanli ZengXueying Zhang Original Paper 17 May 2015 Article: 143
Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen V. SrinivasadesikanP. RaghunathM. C. Lin Original Paper 13 May 2015 Article: 142
Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4) Leonardo T. UenoValéria O. KioharaFrancisco B. C. Machado Original Paper 13 May 2015 Article: 141
Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins Ju XieXuesong ChenTongfei Zuo Original Paper 10 May 2015 Article: 140
The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis A. TapiaC. VillanuevaF. Avilés Original Paper 10 May 2015 Article: 139
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions Zhuo YangYingtao LiuWeiliang Zhu Original Paper 10 May 2015 Article: 138
Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies Witcha TreesuwanSongwut SuramitrSupa Hannongbua Original Paper 06 May 2015 Article: 137
Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization Gleb V. BaryshnikovNataliya N. KaraushBoris F. Minaev Original Paper 06 May 2015 Article: 136