| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity
|
Fišanová, Jana
|
|
2012
|
18 |
10 |
p. 4751-4759
|
article
|
| 2 |
Are amino groups advantageous to insensitive high explosives (IHEs)?
|
Cao, Xia
|
|
2012
|
18 |
10 |
p. 4729-4738
|
article
|
| 3 |
Binding mechanism between Hsp90 and Sgt1 explored by homology modeling and molecular dynamics simulations in rice
|
Yan, Jun-jie
|
|
2012
|
18 |
10 |
p. 4665-4673
|
article
|
| 4 |
Carbenic vs. ionic mechanistic pathway in reaction of cyclohexanone with bromoform
|
Vitnik, Vesna D.
|
|
2012
|
18 |
10 |
p. 4721-4728
|
article
|
| 5 |
Does the copolymer poly(vinylidene cyanide–tricyanoethylene) possess piezoelectricity?
|
Wang, Zhi-Yin
|
|
2012
|
18 |
10 |
p. 4699-4708
|
article
|
| 6 |
Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study
|
Beheshtian, Javad
|
|
2012
|
18 |
10 |
p. 4745-4750
|
article
|
| 7 |
In silico and in vivo evaluation of flavonoid extracts on CYP2D6-mediated herb-drug interaction
|
Su, Zhe
|
|
2012
|
18 |
10 |
p. 4657-4663
|
article
|
| 8 |
In silico evaluation of TERT inhibition by anticancer drugs
|
Mahendar, Porika
|
|
2012
|
18 |
10 |
p. 4739-4744
|
article
|
| 9 |
Molecular mechanical perspective on halogen bonding
|
Ibrahim, Mahmoud A. A.
|
|
2012
|
18 |
10 |
p. 4625-4638
|
article
|
| 10 |
Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators
|
Gnanendra, Shanmugam
|
|
2012
|
18 |
10 |
p. 4709-4719
|
article
|
| 11 |
Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study
|
Wang, Hanlu
|
|
2012
|
18 |
10 |
p. 4675-4686
|
article
|
| 12 |
Response surface methodology in docking study of small molecule BACE-1 inhibitors
|
Razzaghi-Asl, Nima
|
|
2012
|
18 |
10 |
p. 4567-4576
|
article
|
| 13 |
Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation
|
Xiong, Rui
|
|
2012
|
18 |
10 |
p. 4591-4601
|
article
|
| 14 |
The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set
|
Gao, Wei
|
|
2012
|
18 |
10 |
p. 4577-4589
|
article
|
| 15 |
Theoretical studies of -NH2 and -NO2 substituted dipyridines
|
Liu, Hui
|
|
2012
|
18 |
10 |
p. 4639-4647
|
article
|
| 16 |
Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M3(C6R6)2 (M = Ni, Pd, Pt; R = H, F)
|
Zhou, Ke
|
|
2012
|
18 |
10 |
p. 4649-4655
|
article
|
| 17 |
Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit
|
Li, Zhi-Min
|
|
2012
|
18 |
10 |
p. 4687-4698
|
article
|
| 18 |
Tuning electronic structure and photophysical properties of [Ir(ppy)2(py)2]+ by substituents binding in pyridyl ligand: a computational study
|
Zhang, Ting-Ting
|
|
2012
|
18 |
10 |
p. 4615-4624
|
article
|
| 19 |
Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling
|
Campbell, Patrick E.
|
|
2012
|
18 |
10 |
p. 4603-4613
|
article
|
Journal description