Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics Jesús Baldenebro-LópezJosé Castorena-GonzálezDaniel Glossman-Mitnik Original Paper 20 May 2011 Pages: 835 - 842
Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide Agata SiwekKatarzyna ŚwiderekStefan Jankowski Original Paper 28 May 2011 Pages: 843 - 849
Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers Hongge ZhaoYanyan ZhuMingsheng Tang Original Paper 28 May 2011 Pages: 851 - 858
Ab initio simulation of the effect of the potential of water on the electronic structure of arginine Xingrong WangHaoping Zheng Original paper 28 May 2011 Pages: 859 - 870
Influence of stereochemistry on proton transfer in protonated tripeptide models Namat Ali SolimanPetr KulhánekJaroslav Koča Original Paper 28 May 2011 Pages: 871 - 879
NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study Mohammad T. BaeiS. Zahra Sayyad-AlangiParviz Torabi Original Paper 28 May 2011 Pages: 881 - 889
Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants Workalemahu Mikre BerhanuArtëm E. Masunov Original Paper 28 May 2011 Pages: 891 - 903
Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3) n (n = 1–4) clusters Qi-Ying XiaQing-Fu LinWen-Wei Zhao Original Paper 28 May 2011 Pages: 905 - 911
Topological properties of some PhSeX compounds Nora Beatriz OkulikAlicia H. JubertEduardo A. Castro Original Paper 28 May 2011 Pages: 913 - 920
The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH–N in coal: a DFT investigation Baojun WangLiping WangLixia Ling Original Paper 31 May 2011 Pages: 921 - 927
Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters Hussein AghabozorgBeheshteh SohrabiHamid Reza Aghabozorg Original Paper 02 June 2011 Pages: 929 - 936
Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid Dandan WangCe HaoJieshan Qiu Original Paper 03 June 2011 Pages: 937 - 945
Insights into the permeability of drugs and drug-likemolecules from MI-QSAR and HQSAR studies Ranajit N. ShindeK. SrikanthM. Elizabeth Sobhia Original Paper 03 June 2011 Pages: 947 - 962
Theoretical study of crown ethers with incorporated azobenzene moiety Yuan MiaoXueye WangDan Ouyang Original Paper 04 June 2011 Pages: 963 - 972
Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors Ping LanZhi-Wei WuWei-Min Chen Original Paper 05 June 2011 Pages: 973 - 990
Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics Jing LiuYan LiLing Yang Original Paper 07 June 2011 Pages: 991 - 1001
Ab initio study of MKr n 2+ (M = Cu, Ag, and Au, n = 1-6) clusters Xinying Li Original Paper 08 June 2011 Pages: 1003 - 1008
Interactions of uranyl ion with cytochrome b 5 and its His39Ser variant as revealed by molecular simulation in combination with experimental methods Dun WanLi-Fu LiaoYing-Wu Lin Original Paper 09 June 2011 Pages: 1009 - 1013
The insertion reactions of the p-complex silylenoid H2SiLiF with Si-X (X=F, Cl, Br, O, N) bonds Yuhua QiBing GengZhonghe Chen Original Paper 10 June 2011 Pages: 1015 - 1021
Predicting the potency of hERG K+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models Yayu TanYadong ChenManhua Li Original Paper 10 June 2011 Pages: 1023 - 1036
Molecular docking and structural analysis of cofactor-protein interaction between NAD+ and 11β-hydroxysteroid dehydrogenase type 2 Hideaki YamaguchiTatsuo AkitayaKazuo Ryoyama Original Paper 11 June 2011 Pages: 1037 - 1048
Determination of best-fit potential parameters for a reactive force field using a genetic algorithm Poonam PahariShashank Chaturvedi Original Paper 11 June 2011 Pages: 1049 - 1061
Virtual screening for potential inhibitors of bacterial MurC and MurD ligases Tihomir TomašićAndreja KovačLucija Peterlin Mašič Original Paper 12 June 2011 Pages: 1063 - 1072
Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations Mari GabrielsenAina Westrheim RavnaIngebrigt Sylte Original Paper Open access 14 June 2011 Pages: 1073 - 1085
Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein Raudah LazimYe MeiDawei Zhang Original Paper 14 June 2011 Pages: 1087 - 1095
Improving the desolvation penalty in empirical protein pKa modeling Mats H. M. Olsson Original Paper 14 June 2011 Pages: 1097 - 1106
Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis Hui-xiao ZhangYan LiYong-hua Wang Original Paper 28 April 2011 Pages: 1107 - 1122
Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study Caili ZhangPeide HanBingshe Xu Original Paper 15 June 2011 Pages: 1123 - 1127
Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models Workalemahu Mikre BerhanuArtëm E. Masunov Original Paper 15 June 2011 Pages: 1129 - 1142
Analysis of surface cavity in serpin family reveals potential binding sites for chemical chaperone to reduce polymerization Poonam SinghMohammad Sazzad KhanMohamad Aman Jairajpuri Original Paper 17 June 2011 Pages: 1143 - 1151
Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study Roberta GaleazziLuca Massaccesi Original Paper 18 June 2011 Pages: 1153 - 1166
Pressure-induced phase transition in wurtzite ZnTe: an ab initio study Sebahaddin Alptekin Original Paper 18 June 2011 Pages: 1167 - 1172
Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium El Sayed H. El AshryAhmed El NemrSafaa Ragab Original Paper 22 June 2011 Pages: 1173 - 1188
Homology modeling of the structure of acyl coA:isopenicillin N-acyltransferase (IAT) from Penicillium chrysogenum. IAT interaction studies with isopenicillin-N, combining molecular dynamics simulations and docking Liliana Moreno-VargasJose Correa-BasurtoFrancisco J. Fernández Original Paper 22 June 2011 Pages: 1189 - 1205
Molecular docking and 3D-QSAR study on 4-(1H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors Xiaoyun WuShuguang WuWen-Hua Chen Original Paper 22 June 2011 Pages: 1207 - 1218
Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis Gleiciane MoraesVasco AzevedoCláudio Nahum Alves Original Paper 24 June 2011 Pages: 1219 - 1227
Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT study Qingxi MengWei ShenMing Li Original Paper 29 June 2011 Pages: 1229 - 1239
In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database Orathai SawatdichaikulSupa HannongbuaKiattawee Choowongkomon Original Paper 29 June 2011 Pages: 1241 - 1254