| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies
|
Rocca, Mario Vincenzo La
|
|
2016
|
22 |
10 |
p. 1-10
|
artikel
|
| 2 |
Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model
|
Bošković, Borko
|
|
2016
|
22 |
10 |
p. 1-15
|
artikel
|
| 3 |
Different transport behaviors of NH4+ and NH3 in transmembrane cyclic peptide nanotubes
|
Zhang, Mingming
|
|
2016
|
22 |
10 |
p. 1-12
|
artikel
|
| 4 |
Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study
|
Bürger, Andreas
|
|
2016
|
22 |
10 |
p. 1-3
|
artikel
|
| 5 |
Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation
|
Liu, Ya
|
|
2016
|
22 |
10 |
p. 1-7
|
artikel
|
| 6 |
Improving the hydrogen storage properties of metal-organic framework by functionalization
|
Xia, Liangzhi
|
|
2016
|
22 |
10 |
p. 1-4
|
artikel
|
| 7 |
In silico structural characterization of protein targets for drug development against Trypanosoma cruzi
|
Lima, Carlyle Ribeiro
|
|
2016
|
22 |
10 |
p. 1-14
|
artikel
|
| 8 |
In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta
|
Mathi, Pardhasaradhi
|
|
2016
|
22 |
10 |
p. 1-12
|
artikel
|
| 9 |
Mechanistic insight into effect of doping of Ni on CO2 reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps
|
Ou, Li-Hui
|
|
2016
|
22 |
10 |
p. 1-12
|
artikel
|
| 10 |
Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study
|
Lawal, Monsurat M.
|
|
2016
|
22 |
10 |
p. 1-12
|
artikel
|
| 11 |
MOLS 2.0: software package for peptide modeling and protein–ligand docking
|
Paul, D. Sam
|
|
2016
|
22 |
10 |
p. 1-9
|
artikel
|
| 12 |
Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study
|
Chaudhry, Aijaz Rasool
|
|
2016
|
22 |
10 |
p. 1-13
|
artikel
|
| 13 |
Parameterization and optimization of the menthol force field for molecular dynamics simulations
|
Jasik, Mateusz
|
|
2016
|
22 |
10 |
p. 1-9
|
artikel
|
| 14 |
Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent
|
Malček, Michal
|
|
2016
|
22 |
10 |
p. 1-15
|
artikel
|
| 15 |
Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations
|
Gorai, Biswajit
|
|
2016
|
22 |
10 |
p. 1-11
|
artikel
|
| 16 |
PyCPR – a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures
|
Gisdon, Florian J.
|
|
2016
|
22 |
10 |
p. 1-13
|
artikel
|
| 17 |
Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study
|
Espinoza-Hicks, J. C.
|
|
2016
|
22 |
10 |
p. 1-13
|
artikel
|
| 18 |
Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios
|
Song, Ken-peng
|
|
2016
|
22 |
10 |
p. 1-15
|
artikel
|
| 19 |
Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study
|
Armaković, Stevan
|
|
2016
|
22 |
10 |
p. 1-14
|
artikel
|
| 20 |
Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface
|
Zhao, Caibin
|
|
2016
|
22 |
10 |
p. 1-8
|
artikel
|
| 21 |
Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules
|
Morales-Meza, Sharity
|
|
2016
|
22 |
10 |
p. 1-5
|
artikel
|
| 22 |
Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450
|
Wang, Yongting
|
|
2016
|
22 |
10 |
p. 1-9
|
artikel
|
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