| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An in-silico insight into the substrate binding characteristics of the active site of amorpha-4, 11-diene synthase, a key enzyme in artemisinin biosynthesis
|
Eslami, Habib
|
|
2017
|
23 |
7 |
p. 1-15
|
artikel
|
| 2 |
A novel way to calculate the diffusivity of water in carbon nanotubes
|
Li, Lei
|
|
2017
|
23 |
7 |
p. 1-7
|
artikel
|
| 3 |
A QM/MM study on the enzymatic inactivation of cefotaxime
|
Lizana, Ignacio
|
|
2017
|
23 |
7 |
p. 1-7
|
artikel
|
| 4 |
Configurations and characteristics of boron and B36 clusters
|
Xu, Shuhong
|
|
2017
|
23 |
7 |
p. 1-5
|
artikel
|
| 5 |
Decoupled side chain and backbone dynamics for proton translocation – M2 of influenza A
|
Kalita, Monoj Mon
|
|
2017
|
23 |
7 |
p. 1-8
|
artikel
|
| 6 |
Donation and back-donation analyzed through a charge transfer model based on density functional theory
|
Orozco-Valencia, Ulises
|
|
2017
|
23 |
7 |
p. 1-9
|
artikel
|
| 7 |
Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers
|
Vickman, Alison E.
|
|
2017
|
23 |
7 |
p. 1-9
|
artikel
|
| 8 |
Energetics and reactivity of small beryllium deuterides
|
Sukuba, Ivan
|
|
2017
|
23 |
7 |
p. 1-12
|
artikel
|
| 9 |
Ensemble-based virtual screening: identification of a potential allosteric inhibitor of Bcr-Abl
|
Singh, Vivek Kumar
|
|
2017
|
23 |
7 |
p. 1-12
|
artikel
|
| 10 |
EPSP synthase flexibility is determinant to its function: computational molecular dynamics and metadynamics studies
|
Timmers, Luís Fernando Saraiva Macedo
|
|
2017
|
23 |
7 |
p. 1-8
|
artikel
|
| 11 |
Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil
|
Silva Prado, Andriele da
|
|
2017
|
23 |
7 |
p. 1-8
|
artikel
|
| 12 |
Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy
|
Szentpály, László von
|
|
2017
|
23 |
7 |
p. 1-22
|
artikel
|
| 13 |
Identification and characterization of intramolecular γ-halo interaction in d0 complexes: a theoretical approach
|
Debnath, Tanay
|
|
2017
|
23 |
7 |
p. 1-11
|
artikel
|
| 14 |
Interaction of the interleukin 8 protein with a sodium dodecyl sulfate micelle: A computer simulation study
|
Dominguez, Hector
|
|
2017
|
23 |
7 |
p. 1-7
|
artikel
|
| 15 |
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
|
Al-Ansari, Ibrahim Ahmed Z.
|
|
2017
|
23 |
7 |
p. 1-17
|
artikel
|
| 16 |
Is the hydrophobic core a universal structural element in proteins?
|
Kalinowska, Barbara
|
|
2017
|
23 |
7 |
p. 1-16
|
artikel
|
| 17 |
Perturbation of hydrogen bonding in hydrated pyrrole-2-carboxaldehyde complexes
|
Rana, Meenakshi
|
|
2017
|
23 |
7 |
p. 1-12
|
artikel
|
| 18 |
Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study
|
Szefler, Beata
|
|
2017
|
23 |
7 |
p. 1-9
|
artikel
|
| 19 |
Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields
|
Yang, Chunwei
|
|
2017
|
23 |
7 |
p. 1-11
|
artikel
|
| 20 |
Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions
|
Basu, Sankar
|
|
2017
|
23 |
7 |
p. 1-17
|
artikel
|
| 21 |
Stability of rolled-up GaAs nanotubes
|
Silva, Júnio C. F.
|
|
2017
|
23 |
7 |
p. 1-10
|
artikel
|
| 22 |
The addition reactions of germylenoid H2GeAlCl3 with ethylene: a theoretical investigation
|
Zhang, Mingxia
|
|
2017
|
23 |
7 |
p. 1-10
|
artikel
|
| 23 |
Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies
|
Nkungli, Nyiang Kennet
|
|
2017
|
23 |
7 |
p. 1-20
|
artikel
|
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