Effects of nanoparticles on the compatibility of PEO-PMMA block copolymers Dan MuJian-Quan LiSong Wang Original Paper 01 March 2011 Pages: 3027 - 3038
Structure and electronic properties of Alq3 derivatives with electron acceptor/donor groups at the C4 positions of the quinolate ligands: a theoretical study Joshi Laxmikanth RaoKotamarthi Bhanuprakash Original Paper 01 March 2011 Pages: 3039 - 3046
Prediction of a new surface binding pocket and evaluation of inhibitors against huntingtin interacting protein 14: an insight using docking studies Shipra GuptaGauri MisraPrahlad Kishor Seth Original Paper 01 March 2011 Pages: 3047 - 3056
High pressure phase transition and elastic properties of covalent heavy rare-earth Antimonides Purvee BhardwajSadhna Singh Original Paper 01 March 2011 Pages: 3057 - 3062
In silico identification of viper phospholipaseA2 inhibitors: validation by in vitro, in vivo studies Amit NargotraSujata SharmaSurrinder Koul Original Paper 01 March 2011 Pages: 3063 - 3073
Integrative computational protocol for the discovery of inhibitors of the Helicobacter pylori nickel response regulator (NikR) Aldo Segura-CabreraXianwu GuoMario A. Rodríguez-Pérez Original Paper 01 March 2011 Pages: 3075 - 3084
Quantum-chemical study of interactions of trans-resveratrol with guanine-thymine dinucleotide and DNA-nucleobases Damian MikulskiMałgorzata SzelągMarcin Molski Original Paper 01 March 2011 Pages: 3085 - 3102
Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc Aleksandra MiszkielMarek WojciechowskiSławomir Milewski Original Paper Open access 02 March 2011 Pages: 3103 - 3115
Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms Milan RemkoDaniel FitzBernd Michael Rode Original Paper Open access 02 March 2011 Pages: 3117 - 3128
Molecular dynamics simulation of the Staphylococcus aureus YsxC protein: molecular insights into ribosome assembly and allosteric inhibition of the protein Amit GoyalKannan MuthuKrishna Ramadas Original Paper 02 March 2011 Pages: 3129 - 3149
A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide Morad M. El-HendawyNiall J. EnglishDamian A. Mooney Original Paper 02 March 2011 Pages: 3151 - 3162
Study of protein complexes via homology modeling, applied to cysteine proteases and their protein inhibitors Özlem Tastan BishopMatthys Kroon Original Paper 02 March 2011 Pages: 3163 - 3172
Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene Lili ZhangHui-ling LiuChia-chung Sun Original Paper 02 March 2011 Pages: 3173 - 3181
Exploration of the binding mode of α/β-type small acid soluble proteins (SASPs) with DNA Yan GeJiayan WuJun Yu Original Paper 02 March 2011 Pages: 3183 - 3193
Aggregation of Kanamycin A: dimer formation with physiological cations Johannes M. DieterichUlrich GerstelBernd Hartke Original Paper 02 March 2011 Pages: 3195 - 3207
Formation of the Vilsmeier-Haack complex: the performance of different levels of theory Gül Altınbaş ÖzpınarDieter E. KaufmannTimothy Clark Original Paper 02 March 2011 Pages: 3209 - 3217
Atomistic modeling of parylene-metal interactions for surface micro-structuring Alex V. Vasenkov Original Paper 03 March 2011 Pages: 3219 - 3228
Consequence of one-electron oxidation and one-electron reduction for aniline Ewa D. RaczyńskaTomasz M. StępniewskiKatarzyna Kolczyńska Original Paper Open access 04 March 2011 Pages: 3229 - 3239
A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors Ying YangHuanxiang LiuXiaojun Yao Original Paper 04 March 2011 Pages: 3241 - 3250
Designing molecular devices by altering bond lengths Vijay LambaSuman J. WilkinsonCharu Arora Original Paper 04 March 2011 Pages: 3251 - 3255
Aromaticity and kinetic stability of fullerene C36 isomers and their molecular ions Ablikim Kerim Original Paper 04 March 2011 Pages: 3257 - 3263
Localization and anharmonicity of the vibrational modes for GC Watson–Crick and Hoogsteen base pairs Attila BendeDiana BogdanCristian Morari Original Paper 04 March 2011 Pages: 3265 - 3274
Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum chemical calculations Mário ValenteSérgio Filipe SousaCristina Freire Original Paper 04 March 2011 Pages: 3275 - 3288
Probing 13C chemical shielding tensors in cryptolepine and two bromo-substituted analogs for antiplasmodial activity Hadi BehzadiMohamad Reza Talei Bavil OlyaiDavid van der Spoel Original Paper 04 March 2011 Pages: 3289 - 3297
Adsorption and spin state properties of Cr, Ni, Mo, and Pt deposited on Li+ and Na+ monovalent cation impurities of MgO (001) surface: DFT calculations Ahmad S. ShalabiMervat M. AssemKamal A. Soliman Original Paper 04 March 2011 Pages: 3299 - 3308
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine Kevin E. RileyJane S. MurrayPeter Politzer Original Paper 04 March 2011 Pages: 3309 - 3318
Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals Israfil I. Guseinov Original Paper 16 March 2011 Pages: 3319 - 3323
Homology modeling and in silico screening of inhibitors for the substrate binding domain of human Siah2: implications for hypoxia-induced cancers Gopalsamy AnupriyaKothapalli RoopaLoganath Annamalai Original Paper 16 March 2011 Pages: 3325 - 3332