| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters
|
Aghabozorg, Hussein
|
|
2011
|
18 |
3 |
p. 929-936
|
article
|
| 2 |
Ab initio simulation of the effect of the potential of water on the electronic structure of arginine
|
Wang, Xingrong
|
|
2011
|
18 |
3 |
p. 859-870
|
article
|
| 3 |
Ab initio study of MKrn2+(M = Cu, Ag, and Au, n = 1-6) clusters
|
Li, Xinying
|
|
2011
|
18 |
3 |
p. 1003-1008
|
article
|
| 4 |
Analysis of surface cavity in serpin family reveals potential binding sites for chemical chaperone to reduce polymerization
|
Singh, Poonam
|
|
2011
|
18 |
3 |
p. 1143-1151
|
article
|
| 5 |
Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics
|
Baldenebro-López, Jesús
|
|
2011
|
18 |
3 |
p. 835-842
|
article
|
| 6 |
Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models
|
Berhanu, Workalemahu Mikre
|
|
2011
|
18 |
3 |
p. 1129-1142
|
article
|
| 7 |
Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers
|
Zhao, Hongge
|
|
2011
|
18 |
3 |
p. 851-858
|
article
|
| 8 |
Determination of best-fit potential parameters for a reactive force field using a genetic algorithm
|
Pahari, Poonam
|
|
2011
|
18 |
3 |
p. 1049-1061
|
article
|
| 9 |
Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis
|
Moraes, Gleiciane
|
|
2011
|
18 |
3 |
p. 1219-1227
|
article
|
| 10 |
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
|
Moreno-Vargas, Liliana
|
|
2011
|
18 |
3 |
p. 1189-1205
|
article
|
| 11 |
Improving the desolvation penalty in empirical protein pKa modeling
|
Olsson, Mats H. M.
|
|
2011
|
18 |
3 |
p. 1097-1106
|
article
|
| 12 |
Influence of stereochemistry on proton transfer in protonated tripeptide models
|
Soliman, Namat Ali
|
|
2011
|
18 |
3 |
p. 871-879
|
article
|
| 13 |
Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study
|
Galeazzi, Roberta
|
|
2011
|
18 |
3 |
p. 1153-1166
|
article
|
| 14 |
Insights into the permeability of drugs and drug-likemolecules from MI-QSAR and HQSAR studies
|
Shinde, Ranajit N.
|
|
2011
|
18 |
3 |
p. 947-962
|
article
|
| 15 |
In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database
|
Sawatdichaikul, Orathai
|
|
2011
|
18 |
3 |
p. 1241-1254
|
article
|
| 16 |
Interactions of uranyl ion with cytochrome b5 and its His39Ser variant as revealed by molecular simulation in combination with experimental methods
|
Wan, Dun
|
|
2011
|
18 |
3 |
p. 1009-1013
|
article
|
| 17 |
Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT study
|
Meng, Qingxi
|
|
2011
|
18 |
3 |
p. 1229-1239
|
article
|
| 18 |
Molecular docking and 3D-QSAR study on 4-(1H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors
|
Wu, Xiaoyun
|
|
2011
|
18 |
3 |
p. 1207-1218
|
article
|
| 19 |
Molecular docking and structural analysis of cofactor-protein interaction between NAD+ and 11β-hydroxysteroid dehydrogenase type 2
|
Yamaguchi, Hideaki
|
|
2011
|
18 |
3 |
p. 1037-1048
|
article
|
| 20 |
Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors
|
Lan, Ping
|
|
2011
|
18 |
3 |
p. 973-990
|
article
|
| 21 |
NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study
|
Baei, Mohammad T.
|
|
2011
|
18 |
3 |
p. 881-889
|
article
|
| 22 |
Predicting the potency of hERG K+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models
|
Tan, Yayu
|
|
2011
|
18 |
3 |
p. 1023-1036
|
article
|
| 23 |
Pressure-induced phase transition in wurtzite ZnTe: an ab initio study
|
Alptekin, Sebahaddin
|
|
2011
|
18 |
3 |
p. 1167-1172
|
article
|
| 24 |
Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis
|
Zhang, Hui-xiao
|
|
2011
|
18 |
3 |
p. 1107-1122
|
article
|
| 25 |
Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide
|
Siwek, Agata
|
|
2011
|
18 |
3 |
p. 843-849
|
article
|
| 26 |
Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium
|
Ashry, El Sayed H. El
|
|
2011
|
18 |
3 |
p. 1173-1188
|
article
|
| 27 |
Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein
|
Lazim, Raudah
|
|
2011
|
18 |
3 |
p. 1087-1095
|
article
|
| 28 |
Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics
|
Liu, Jing
|
|
2011
|
18 |
3 |
p. 991-1001
|
article
|
| 29 |
Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations
|
Gabrielsen, Mari
|
|
2011
|
18 |
3 |
p. 1073-1085
|
article
|
| 30 |
The insertion reactions of the p-complex silylenoid H2SiLiF with Si-X (X=F, Cl, Br, O, N) bonds
|
Qi, Yuhua
|
|
2011
|
18 |
3 |
p. 1015-1021
|
article
|
| 31 |
Theoretical study of crown ethers with incorporated azobenzene moiety
|
Miao, Yuan
|
|
2011
|
18 |
3 |
p. 963-972
|
article
|
| 32 |
Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br2GaN3)n (n = 1–4) clusters
|
Xia, Qi-Ying
|
|
2011
|
18 |
3 |
p. 905-911
|
article
|
| 33 |
The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH–N in coal: a DFT investigation
|
Wang, Baojun
|
|
2011
|
18 |
3 |
p. 921-927
|
article
|
| 34 |
Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid
|
Wang, Dandan
|
|
2011
|
18 |
3 |
p. 937-945
|
article
|
| 35 |
Topological properties of some PhSeX compounds
|
Okulik, Nora Beatriz
|
|
2011
|
18 |
3 |
p. 913-920
|
article
|
| 36 |
Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study
|
Zhang, Caili
|
|
2011
|
18 |
3 |
p. 1123-1127
|
article
|
| 37 |
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
|
Berhanu, Workalemahu Mikre
|
|
2011
|
18 |
3 |
p. 891-903
|
article
|
| 38 |
Virtual screening for potential inhibitors of bacterial MurC and MurD ligases
|
Tomašić, Tihomir
|
|
2011
|
18 |
3 |
p. 1063-1072
|
article
|
Journal description