| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computerized protein–protein interaction modeling study of ampicillin antibody specificity in relation to biosensor development
|
Wang, Minghua
|
|
2011
|
17 |
11 |
p. 2873-2882
|
artikel
|
| 2 |
Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes
|
Rajarajeswari, Muthusivarajan
|
|
2011
|
17 |
11 |
p. 2773-2780
|
artikel
|
| 3 |
A molecular dynamics study of a miRNA:mRNA interaction
|
Paciello, Giulia
|
|
2011
|
17 |
11 |
p. 2895-2906
|
artikel
|
| 4 |
Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation
|
Guimarães, Ana P.
|
|
2011
|
17 |
11 |
p. 2939-2951
|
artikel
|
| 5 |
Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods
|
Niu, Rui-Juan
|
|
2011
|
17 |
11 |
p. 2839-2846
|
artikel
|
| 6 |
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase
|
Durlak, Piotr
|
|
2011
|
17 |
11 |
p. 2995-3004
|
artikel
|
| 7 |
Coarse-grained modeling study of nonpeptide RGD ligand density and PEG molecular weight on the conformation of poly(γ-glutamyl-glutamate) paclitaxel conjugates
|
Peng, Lili X.
|
|
2011
|
17 |
11 |
p. 2973-2987
|
artikel
|
| 8 |
Computational design and structure–property relationship studies on heptazines
|
Ghule, Vikas D.
|
|
2011
|
17 |
11 |
p. 2927-2937
|
artikel
|
| 9 |
Density-functional study on the equilibria in the ThDP activation
|
Delgado, Eduardo J.
|
|
2011
|
17 |
11 |
p. 2735-2739
|
artikel
|
| 10 |
Design and dynamic simulation of minimal metallo-proteins
|
Mazzucco, Nicolò
|
|
2011
|
17 |
11 |
p. 2919-2925
|
artikel
|
| 11 |
DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes
|
Filimonov, Victor D.
|
|
2011
|
17 |
11 |
p. 2759-2771
|
artikel
|
| 12 |
Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics
|
Ni, Boris
|
|
2011
|
17 |
11 |
p. 2883-2893
|
artikel
|
| 13 |
Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
|
Mikołajczyk, Mikołaj M.
|
|
2011
|
17 |
11 |
p. 3025
|
artikel
|
| 14 |
From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers
|
Barata, Teresa S.
|
|
2011
|
17 |
11 |
p. 2741-2749
|
artikel
|
| 15 |
Graphene-based pressure nano-sensors
|
Sorkin, Viacheslav
|
|
2011
|
17 |
11 |
p. 2825-2830
|
artikel
|
| 16 |
Hydrogen bonds determine the structures of the ternary heterocyclic complexes C2H4O···2HF, C2H5N···2HF and C2H4S···2HF: density functional theory and topological calculations
|
Oliveira, Boaz G.
|
|
2011
|
17 |
11 |
p. 2847-2862
|
artikel
|
| 17 |
Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube
|
Wang, Luoxin
|
|
2011
|
17 |
11 |
p. 2751-2758
|
artikel
|
| 18 |
Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies
|
Zeng, Yanli
|
|
2011
|
17 |
11 |
p. 2907-2918
|
artikel
|
| 19 |
In silico screening for antibiotic escort molecules to overcome efflux
|
Rahman, Sheikh S.
|
|
2011
|
17 |
11 |
p. 2863-2872
|
artikel
|
| 20 |
Microsolvation of aminoethanol: a study using DFT combined with QTAIM
|
Huang, Zhengguo
|
|
2011
|
17 |
11 |
p. 2781-2796
|
artikel
|
| 21 |
Modeling the human intestinal Mucin (MUC2) C-terminal cystine knot dimer
|
Sadasivan, Vatsala D.
|
|
2011
|
17 |
11 |
p. 2953-2963
|
artikel
|
| 22 |
Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin
|
Koonammackal, Mathew Varghese
|
|
2011
|
17 |
11 |
p. 2805-2816
|
artikel
|
| 23 |
Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
|
Gieldon, Artur
|
|
2011
|
17 |
11 |
p. 2725-2733
|
artikel
|
| 24 |
SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects
|
Tosco, Paolo
|
|
2011
|
17 |
11 |
p. 3021-3023
|
artikel
|
| 25 |
Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study
|
Alptekin, Sebahaddin
|
|
2011
|
17 |
11 |
p. 2989-2994
|
artikel
|
| 26 |
Systematic assessment of accuracy of comparative model of proteins belonging to different structural fold classes
|
Chakravarty, Suvobrata
|
|
2011
|
17 |
11 |
p. 2831-2837
|
artikel
|
| 27 |
The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes
|
Zhao, Qiang
|
|
2011
|
17 |
11 |
p. 2817-2823
|
artikel
|
| 28 |
The influence of tether number and location on the self-assembly of polymer-tethered nanorods
|
Zhao, Li
|
|
2011
|
17 |
11 |
p. 3005-3013
|
artikel
|
| 29 |
Theoretical study of isotope effects on the stereodynamics of H++HD and its isotopic variant D++HD
|
Chen, Junsheng
|
|
2011
|
17 |
11 |
p. 2797-2804
|
artikel
|
| 30 |
Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive
|
Zhou, Yang
|
|
2011
|
17 |
11 |
p. 3015-3019
|
artikel
|
| 31 |
Towards new green high energy materials. Computational chemistry on nitro-substituted urea
|
Wagner, Rachelle R.
|
|
2011
|
17 |
11 |
p. 2965-2971
|
artikel
|
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