| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio parameterization of YFF1, a universal force field for drug-design applications
|
Yakovenko, Olexandr Ya
|
|
2011
|
18 |
2 |
p. 663-673
|
artikel
|
| 2 |
Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate
|
Serrato-Villegas, Lilia
|
|
2011
|
18 |
2 |
p. 611-621
|
artikel
|
| 3 |
A Curtin–Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies
|
Ramos, Javier
|
|
2011
|
18 |
2 |
p. 515-523
|
artikel
|
| 4 |
A DFT study of aminonitroimidazoles
|
Ravi, P.
|
|
2011
|
18 |
2 |
p. 597-605
|
artikel
|
| 5 |
A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole
|
Peña-Gallego, Angeles
|
|
2011
|
18 |
2 |
p. 765-770
|
artikel
|
| 6 |
An important factor in relation to shock-induced chemistry: resonance energy
|
Tan, Bisheng
|
|
2011
|
18 |
2 |
p. 583-589
|
artikel
|
| 7 |
An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation
|
Kuhn, Christoph
|
|
2011
|
18 |
2 |
p. 607-609
|
artikel
|
| 8 |
Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study
|
Jena, Nihar R.
|
|
2011
|
18 |
2 |
p. 631-644
|
artikel
|
| 9 |
Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Nin (n = 1-6) clusters
|
Bandyopadhyay, Debashis
|
|
2011
|
18 |
2 |
p. 737-749
|
artikel
|
| 10 |
Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv
|
Timmers, Luís Fernando Saraiva Macedo
|
|
2011
|
18 |
2 |
p. 467-479
|
artikel
|
| 11 |
Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations
|
Siam, Afraa
|
|
2011
|
18 |
2 |
p. 441-453
|
artikel
|
| 12 |
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis
|
Ramesh, M.
|
|
2011
|
18 |
2 |
p. 709-720
|
artikel
|
| 13 |
Density functional theory study of small nickel clusters
|
Goel, Satyender
|
|
2011
|
18 |
2 |
p. 783-790
|
artikel
|
| 14 |
Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors
|
Wei, Hsin-Yuan
|
|
2011
|
18 |
2 |
p. 675-692
|
artikel
|
| 15 |
Effect of the methylation of uracil and/or glycine on their mutual interaction
|
Ai, Hongqi
|
|
2011
|
18 |
2 |
p. 791-802
|
artikel
|
| 16 |
Four-component pharmacophore model for endomorphins toward μ opioid receptor subtypes
|
Wu, Yng-Ching
|
|
2011
|
18 |
2 |
p. 825-834
|
artikel
|
| 17 |
Geometric distortions on a three-coordinated T1 Cu site model as a potential strategy to modulate redox potential. A theoretical study
|
Vázquez-Lima, Hugo
|
|
2011
|
18 |
2 |
p. 455-466
|
artikel
|
| 18 |
σ-Holes, π-holes and electrostatically-driven interactions
|
Murray, Jane S.
|
|
2011
|
18 |
2 |
p. 541-548
|
artikel
|
| 19 |
Identification of new potential Mycobacterium tuberculosis shikimate kinase inhibitors through molecular docking simulations
|
Vianna, Carolina Pasa
|
|
2011
|
18 |
2 |
p. 755-764
|
artikel
|
| 20 |
Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study
|
Somboon, Tuanjai
|
|
2011
|
18 |
2 |
p. 525-531
|
artikel
|
| 21 |
Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors
|
Ananthula, Ravi Shekar
|
|
2011
|
18 |
2 |
p. 693-708
|
artikel
|
| 22 |
In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV
|
Hsu, Hao-Jen
|
|
2011
|
18 |
2 |
p. 501-514
|
artikel
|
| 23 |
In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV
|
Hsu, Hao-Jen
|
|
|
18 |
2 |
p. 501-514
|
artikel
|
| 24 |
Instability of C60 fullerene interacting with lipid bilayer
|
Baowan, Duangkamon
|
|
2011
|
18 |
2 |
p. 549-557
|
artikel
|
| 25 |
Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity
|
Jin, Peng
|
|
2011
|
18 |
2 |
p. 559-568
|
artikel
|
| 26 |
Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study
|
Xie, Hu-Jun
|
|
2011
|
18 |
2 |
p. 645-652
|
artikel
|
| 27 |
Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation
|
Sharma, Smriti
|
|
2011
|
18 |
2 |
p. 481-492
|
artikel
|
| 28 |
Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium
|
Ohkubo, Takahiro
|
|
2011
|
18 |
2 |
p. 533-540
|
artikel
|
| 29 |
Multiple receptor conformation docking and dock pose clustering as tool for CoMFA and CoMSIA analysis – a case study on HIV-1 protease inhibitors
|
Sivan, Sree Kanth
|
|
2011
|
18 |
2 |
p. 569-582
|
artikel
|
| 30 |
Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals
|
Rajarajeswari, Muthusivarajan
|
|
2011
|
18 |
2 |
p. 771-781
|
artikel
|
| 31 |
On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis
|
Anota, Ernesto Chigo
|
|
2011
|
18 |
2 |
p. 591-596
|
artikel
|
| 32 |
Polaron binding energy in polymers: poly[methyl(phenyl)silylene]
|
Nožár, Juraj
|
|
2011
|
18 |
2 |
p. 623-629
|
artikel
|
| 33 |
Protein-protein docking on molecular models of Aspergillus niger RNase and human actin: novel target for anticancer therapeutics
|
Gundampati, Ravi Kumar
|
|
2011
|
18 |
2 |
p. 653-662
|
artikel
|
| 34 |
Signal mass and Ca2+ kinetics in local calcium events: a modeling study
|
Baran, Irina
|
|
2011
|
18 |
2 |
p. 721-736
|
artikel
|
| 35 |
Study of the interaction between 8-azaguanine and bovine serum albumin using optical spectroscopy and molecular modeling methods
|
Gong, Qiao-Ling
|
|
2011
|
18 |
2 |
p. 493-500
|
artikel
|
| 36 |
Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations
|
Andujar, Sebastián
|
|
2011
|
18 |
2 |
p. 419-431
|
artikel
|
| 37 |
Theoretical study of the hydroboration reaction of cyclopropane with borane
|
Singh, Satya Prakash
|
|
2011
|
18 |
2 |
p. 751-754
|
artikel
|
| 38 |
Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin
|
Shi, Jie-hua
|
|
2011
|
18 |
2 |
p. 803-813
|
artikel
|
| 39 |
Triethanolammonium acetate as a multifunctional ionic liquid in the palladium-catalyzed green Heck reaction
|
Petrović, Zorica D.
|
|
2011
|
18 |
2 |
p. 433-440
|
artikel
|
| 40 |
XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability
|
Illán-Cabeza, Nuria A.
|
|
2011
|
18 |
2 |
p. 815-824
|
artikel
|
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