| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O
|
Monte, Silmar A. do
|
|
2011
|
18 |
1 |
p. 339-350
|
artikel
|
| 2 |
Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Aun (n = 1–9) clusters: comparison with pure gold clusters
|
Zhao, Ya-Ru
|
|
2011
|
18 |
1 |
p. 275-283
|
artikel
|
| 3 |
A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT
|
Latosińska, Jolanta N.
|
|
2011
|
18 |
1 |
p. 11-26
|
artikel
|
| 4 |
A density functional theory approach toward substituent effect in Meerwein–Eschenmoser–Claisen rearrangement
|
Ghadari, Rahim
|
|
2011
|
18 |
1 |
p. 319-328
|
artikel
|
| 5 |
A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Aun (n = 1-9) clusters: comparison with pure gold clusters
|
Li, Yan-Fang
|
|
2011
|
18 |
1 |
p. 329-338
|
artikel
|
| 6 |
A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations
|
Zhang, Haiyang
|
|
2011
|
18 |
1 |
p. 221-227
|
artikel
|
| 7 |
Application of electron conformational–genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction
|
Geçen, Nazmiye
|
|
2011
|
18 |
1 |
p. 65-82
|
artikel
|
| 8 |
Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling
|
Kumar, Manish
|
|
2011
|
18 |
1 |
p. 405-418
|
artikel
|
| 9 |
A selectivity study on mTOR/PI3Kα inhibitors by homology modeling and 3D-QSAR
|
Ran, Ting
|
|
2011
|
18 |
1 |
p. 171-186
|
artikel
|
| 10 |
Binding efficiencies of carbohydrate ligands with different genotypes of cholera toxin B: molecular modeling, dynamics and docking simulation studies
|
Fazil, Mobashar Hussain Urf Turabe
|
|
2011
|
18 |
1 |
p. 1-10
|
artikel
|
| 11 |
Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory
|
Assary, Rajeev Surendran
|
|
2011
|
18 |
1 |
p. 145-150
|
artikel
|
| 12 |
Comparative modeling of UDP-N-acetylmuramoyl-glycyl-D-glutamate-2, 6-diaminopimelate ligase from Mycobacterium leprae and analysis of its binding features through molecular docking studies
|
Shanmugam, Anusuya
|
|
2011
|
18 |
1 |
p. 115-125
|
artikel
|
| 13 |
Computational study of the electronic structures, UV-Vis spectra and static second-order nonlinear optical susceptibilities of macrocyclic thiophene derivatives
|
Huang, Shuang
|
|
2011
|
18 |
1 |
p. 393-404
|
artikel
|
| 14 |
Computer-aided de novo ligand design and docking/molecular dynamics study of Vitamin D receptor agonists
|
Shen, Xiu-Long
|
|
2011
|
18 |
1 |
p. 203-212
|
artikel
|
| 15 |
Computer-assisted design for paracetamol masking bitter taste prodrugs
|
Hejaz, Hatem
|
|
2011
|
18 |
1 |
p. 103-114
|
artikel
|
| 16 |
DFT studies of the phenol adsorption on boron nitride sheets
|
Galicia Hernández, Jose Mario
|
|
2011
|
18 |
1 |
p. 137-144
|
artikel
|
| 17 |
Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium
|
Martyniak, Agata
|
|
2011
|
18 |
1 |
p. 257-263
|
artikel
|
| 18 |
Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach
|
Lee, Areum
|
|
2011
|
18 |
1 |
p. 251-256
|
artikel
|
| 19 |
Fuzzy oil drop model to interpret the structure of antifreeze proteins and their mutants
|
Banach, Mateusz
|
|
2011
|
18 |
1 |
p. 229-237
|
artikel
|
| 20 |
Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes
|
Tabtimsai, Chanukorn
|
|
2011
|
18 |
1 |
p. 351-358
|
artikel
|
| 21 |
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease
|
Singh, Kh. Dhanachandra
|
|
2011
|
18 |
1 |
p. 39-51
|
artikel
|
| 22 |
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease
|
Singh, Kh. Dhanachandra
|
|
|
18 |
1 |
p. 39-51
|
artikel
|
| 23 |
Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking
|
Ajay, Dara
|
|
2011
|
18 |
1 |
p. 187-201
|
artikel
|
| 24 |
Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes
|
Jezierska-Mazzarello, Aneta
|
|
2011
|
18 |
1 |
p. 127-135
|
artikel
|
| 25 |
Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1–3) complexes
|
Dai, Yumei
|
|
2011
|
18 |
1 |
p. 265-274
|
artikel
|
| 26 |
Molecular dynamics simulation and density functional theory studies on the active pocket for the binding of paclitaxel to tubulin
|
Xu, Sichuan
|
|
2011
|
18 |
1 |
p. 377-391
|
artikel
|
| 27 |
Molecular electrostatic potentials of DNA base–base pairing and mispairing
|
Otero-Navas, Ivonne
|
|
2011
|
18 |
1 |
p. 91-101
|
artikel
|
| 28 |
Molecular modeling, docking and dynamics simulations of GNA-related lectins for potential prevention of influenza virus (H1N1)
|
Xu, Huai-long
|
|
2011
|
18 |
1 |
p. 27-37
|
artikel
|
| 29 |
Noscapinoids with anti-cancer activity against human acute lymphoblastic leukemia cells (CEM): a three dimensional chemical space pharmacophore modeling and electronic feature analysis
|
Naik, Pradeep K.
|
|
2011
|
18 |
1 |
p. 307-318
|
artikel
|
| 30 |
Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal model
|
Liu, Shengyu
|
|
2011
|
18 |
1 |
p. 359-365
|
artikel
|
| 31 |
Receptor recognition mechanism of human influenza A H1N1 (1918), avian influenza A H5N1 (2004), and pandemic H1N1 (2009) neuraminidase
|
Jongkon, Nipa
|
|
2011
|
18 |
1 |
p. 285-293
|
artikel
|
| 32 |
Simulated Q-annealing: conformational search with an effective potential
|
Son, Won-joon
|
|
2011
|
18 |
1 |
p. 213-220
|
artikel
|
| 33 |
Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide
|
Ai, Hongqi
|
|
2011
|
18 |
1 |
p. 53-64
|
artikel
|
| 34 |
Structural determinants of benzodiazepinedione/peptide-based p53-HDM2 inhibitors using 3D-QSAR, docking and molecular dynamics
|
Wang, Fangfang
|
|
2011
|
18 |
1 |
p. 295-306
|
artikel
|
| 35 |
Structural models of CFTR–AMPK and CFTR–PKA interactions: R-domain flexibility is a key factor in CFTR regulation
|
Siwiak, Marian
|
|
2011
|
18 |
1 |
p. 83-90
|
artikel
|
| 36 |
Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
|
Pospíšil, Miroslav
|
|
2011
|
18 |
1 |
p. 367-376
|
artikel
|
| 37 |
Theoretical investigations of a high density cage compound 10-(1-nitro-1, 2, 3, 4-tetraazol-5-yl)) methyl-2, 4, 6, 8, 12-hexanitrohexaazaisowurtzitane
|
Zhang, Jian-ying
|
|
2011
|
18 |
1 |
p. 165-170
|
artikel
|
| 38 |
Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene)
|
Michalkova, Andrea
|
|
2011
|
18 |
1 |
p. 239-250
|
artikel
|
| 39 |
Virtual screening and in vitro assay of potential drug like inhibitors from spices against glutathione-S-transferase of filarial nematodes
|
Azeez, Shamina
|
|
2011
|
18 |
1 |
p. 151-163
|
artikel
|
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