| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols
|
Souza, Gabriel L. C. de
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 2 |
A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field
|
Ren, Fu-de
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 3 |
A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon
|
Ren, Fu-de
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 4 |
A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water
|
Zheng, Yan-Zhen
|
|
2016
|
22 |
4 |
p. 1-10
|
artikel
|
| 5 |
Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity
|
Nowiak, Grzegorz
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 6 |
Density functional study of H2O molecule adsorption on α-U(001) surface
|
Huang, Shanqisong
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 7 |
Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals
|
López-Carballeira, Diego
|
|
2016
|
22 |
4 |
p. 1-15
|
artikel
|
| 8 |
Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor
|
Cao, Ran
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 9 |
Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation
|
Singh, Puneet Kumar
|
|
2016
|
22 |
4 |
p. 1-7
|
artikel
|
| 10 |
Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator
|
Hui, Wen-Qi
|
|
2016
|
22 |
4 |
p. 1-15
|
artikel
|
| 11 |
How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
|
Rungnim, Chompoonut
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 12 |
Hydrogen bonded and stacked geometries of the temozolomide dimer
|
Kasende, Okuma Emile
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 13 |
Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model
|
Su, Ji-Guo
|
|
2016
|
22 |
4 |
p. 1-11
|
artikel
|
| 14 |
Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling
|
Lee, Juho
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 15 |
KRAKENX: software for the generation of alignment-independent 3D descriptors
|
Venkatraman, Vishwesh
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 16 |
Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study
|
Ilizaliturri-Flores, Ian
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 17 |
Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations
|
Wu, Chaofu
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 18 |
Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support
|
Xi, Yanyan
|
|
2016
|
22 |
4 |
p. 1-11
|
artikel
|
| 19 |
Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development
|
Meetei, Potshangbam Angamba
|
|
2016
|
22 |
4 |
p. 1-14
|
artikel
|
| 20 |
Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets
|
Azamat, Jafar
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 21 |
Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework
|
Alzahrani, Khalid A. H.
|
|
2016
|
22 |
4 |
p. 1-13
|
artikel
|
| 22 |
N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies
|
Rostami, Zahra
|
|
2016
|
22 |
4 |
p. 1-6
|
artikel
|
| 23 |
PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach
|
Chatterjee, Piyali
|
|
2016
|
22 |
4 |
p. 1-15
|
artikel
|
| 24 |
Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale
|
Kossovich, Elena L.
|
|
2016
|
22 |
4 |
p. 1-10
|
artikel
|
| 25 |
Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study
|
Liu, Qingzhu
|
|
2016
|
22 |
4 |
p. 1-11
|
artikel
|
| 26 |
Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene
|
Zamani, Mehdi
|
|
2016
|
22 |
4 |
p. 1-12
|
artikel
|
| 27 |
Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain–FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study
|
Yang, Hongyi
|
|
2016
|
22 |
4 |
p. 1-12
|
artikel
|
| 28 |
The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy
|
Muhammad, Shabbir
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 29 |
The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO2 and propargylic alcohols
|
Yan, Zhi-E
|
|
2016
|
22 |
4 |
p. 1-8
|
artikel
|
| 30 |
Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions
|
Saima, Bibi
|
|
2016
|
22 |
4 |
p. 1-9
|
artikel
|
| 31 |
Theoretical prediction of complexes with a sulfur–carbon triple bond: SCX2+, SCXF+, and SCXF2 (X = Be, Mg, Ca)
|
Guo, Chen
|
|
2016
|
22 |
4 |
p. 1-6
|
artikel
|
| 32 |
Theoretical study of the effect of N-oxides on the performances of energetic compounds
|
Lai, Wei-peng
|
|
2016
|
22 |
4 |
p. 1-11
|
artikel
|
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