| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Allosteric transition and binding of small molecule effectors causes curvature change in central β-sheets of selected enzymes
|
Tolonen, Ellen
|
|
2010
|
17 |
4 |
p. 899-911
|
artikel
|
| 2 |
Computational characterization of sodium selenite using density functional theory
|
Barraza-Jiménez, Diana
|
|
2010
|
17 |
4 |
p. 701-708
|
artikel
|
| 3 |
Computational design of a lipase for catalysis of the Diels-Alder reaction
|
Linder, Mats
|
|
2010
|
17 |
4 |
p. 833-849
|
artikel
|
| 4 |
Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme
|
Adane, Legesse
|
|
2010
|
17 |
4 |
p. 657-667
|
artikel
|
| 5 |
Covalent hybridization of CNT by thymine and uracil: A computational study
|
Mirzaei, Mahmoud
|
|
2010
|
17 |
4 |
p. 695-699
|
artikel
|
| 6 |
Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA2 inhibitors
|
Badrinarayan, Preethi
|
|
2010
|
17 |
4 |
p. 817-831
|
artikel
|
| 7 |
Dielectric and conformal studies of 1-propanol and 1-butanol in methanol
|
Lone, Baliram
|
|
2010
|
17 |
4 |
p. 709-719
|
artikel
|
| 8 |
Dynamical insight into Caenorhabditis elegans eIF4E recognition specificity for mono-and trimethylated structures of mRNA 5′ cap
|
Ruszczyńska-Bartnik, Katarzyna
|
|
2010
|
17 |
4 |
p. 727-737
|
artikel
|
| 9 |
Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of $$ {\Psi^{\rm{\alpha }}} - {\hbox{ETO}} $$ using auxiliary functions
|
Guseinov, Israfil I.
|
|
2010
|
17 |
4 |
p. 851-856
|
artikel
|
| 10 |
First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device
|
Zhang, Zhuxia
|
|
2010
|
17 |
4 |
p. 649-655
|
artikel
|
| 11 |
Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; Y=F, Cl, Br) complexes
|
Li, Xiaoyan
|
|
2010
|
17 |
4 |
p. 757-767
|
artikel
|
| 12 |
In Silico sequence analysis and molecular modeling of the three-dimensional structure of DAHP synthase from Pseudomonas fragi
|
Tapas, Satya
|
|
2010
|
17 |
4 |
p. 621-631
|
artikel
|
| 13 |
Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation
|
Borowski, Piotr
|
|
2010
|
17 |
4 |
p. 857-868
|
artikel
|
| 14 |
Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters
|
Wei, Shao-peng
|
|
2010
|
17 |
4 |
p. 681-693
|
artikel
|
| 15 |
Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability
|
Gleeson, Matthew Paul
|
|
2010
|
17 |
4 |
p. 769-775
|
artikel
|
| 16 |
Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure
|
Ohkubo, Takahiro
|
|
2010
|
17 |
4 |
p. 739-755
|
artikel
|
| 17 |
Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions
|
Firlej, Lucyna
|
|
2010
|
17 |
4 |
p. 811-816
|
artikel
|
| 18 |
Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach
|
Giri, Santanab
|
|
2010
|
17 |
4 |
p. 777-784
|
artikel
|
| 19 |
Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation
|
Bolboli Nojini, Zabiollah
|
|
2010
|
17 |
4 |
p. 785-794
|
artikel
|
| 20 |
Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis
|
Purohit, Rituraj
|
|
2010
|
17 |
4 |
p. 869-877
|
artikel
|
| 21 |
Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations
|
Zhao, Li
|
|
2010
|
17 |
4 |
p. 721-726
|
artikel
|
| 22 |
Solvation free energies of glutamate and its metal complexes: A computer simulation study
|
Ketabi, Sepideh
|
|
2010
|
17 |
4 |
p. 889-898
|
artikel
|
| 23 |
Studying the mechanism that enables paullones to selectively inhibit glycogen synthase kinase 3 rather than cyclin-dependent kinase 5 by molecular dynamics simulations and free-energy calculations
|
Chen, Quan
|
|
2010
|
17 |
4 |
p. 795-803
|
artikel
|
| 24 |
Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl
|
Eddy, Nnabuk Okon
|
|
2010
|
17 |
4 |
p. 633-647
|
artikel
|
| 25 |
Theoretical investigation of reactivities of amines in the N-nitrosation reactions by N2O3
|
Sun, Zhi
|
|
2010
|
17 |
4 |
p. 669-680
|
artikel
|
| 26 |
Theoretical study on interactions of β-cyclodextrin with helicobacter pylori eradicating agent (TG44)
|
Jin, Xin
|
|
2010
|
17 |
4 |
p. 913-920
|
artikel
|
| 27 |
Theoretical study on the aromaticity from d-AOs in cationic X3+ (X = Sc, Y, La) clusters
|
Chi, Xian Xing
|
|
2010
|
17 |
4 |
p. 879-888
|
artikel
|
| 28 |
Triplet fluoranthenes: Aromaticity versus unpaired electrons
|
Marković, Svetlana
|
|
2010
|
17 |
4 |
p. 805-810
|
artikel
|
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