| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A B3LYP and MP2(full) theoretical investigation into the strength of the C–NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives
|
Li, Bao-Hui
|
|
2012
|
19 |
2 |
p. 511-519
|
article
|
| 2 |
A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system
|
Minisini, Benoit
|
|
2012
|
19 |
2 |
p. 623-629
|
article
|
| 3 |
Adsorption of amino acids on the magnetite-(111)-surface: a force field study
|
Bürger, Andreas
|
|
2012
|
19 |
2 |
p. 851-857
|
article
|
| 4 |
Adsorption of CO molecule on AlN nanotubes by parallel electric field
|
Peyghan, Ali Ahmadi
|
|
2012
|
19 |
2 |
p. 859-870
|
article
|
| 5 |
Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase
|
Beheshtian, Javad
|
|
2012
|
19 |
2 |
p. 833-837
|
article
|
| 6 |
A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA
|
Cárdenas-Jirón, Gloria I.
|
|
2012
|
19 |
2 |
p. 811-824
|
article
|
| 7 |
Binding to the lipid monolayer induces conformational transition in Aβ monomer
|
Kim, Seongwon
|
|
2012
|
19 |
2 |
p. 737-750
|
article
|
| 8 |
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials
|
Xu, Peijun
|
|
2012
|
19 |
2 |
p. 551-558
|
article
|
| 9 |
Computational investigation of the key factors affecting the second stage activation mechanisms of domain II m-calpain
|
Bhatti, Gaurav
|
|
2012
|
19 |
2 |
p. 779-792
|
article
|
| 10 |
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
|
Songtawee, Napat
|
|
2012
|
19 |
2 |
p. 497-509
|
article
|
| 11 |
Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes
|
Lin, Tsung-Yi
|
|
2012
|
19 |
2 |
p. 529-538
|
article
|
| 12 |
Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation
|
Cen, Min
|
|
2012
|
19 |
2 |
p. 601-611
|
article
|
| 13 |
Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water
|
Bestaoui-Berrekhchi-Berrahma, Noreya
|
|
2012
|
19 |
2 |
p. 893-904
|
article
|
| 14 |
Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study
|
Abood Hameed, Salem
|
|
2012
|
19 |
2 |
p. 559-569
|
article
|
| 15 |
DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas
|
Liu, Tingting
|
|
2012
|
19 |
2 |
p. 647-659
|
article
|
| 16 |
Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches
|
Meganathan, Chandrasekaran
|
|
2012
|
19 |
2 |
p. 715-726
|
article
|
| 17 |
Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene
|
Cortés Arriagada, Diego
|
|
2012
|
19 |
2 |
p. 919-930
|
article
|
| 18 |
Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study
|
Mosapour Kotena, Zahrabatoul
|
|
2012
|
19 |
2 |
p. 589-599
|
article
|
| 19 |
Insight on the interaction of polychlorobiphenyl with nucleic acid–base
|
Abtouche, Soraya
|
|
2012
|
19 |
2 |
p. 581-588
|
article
|
| 20 |
Ion disturbance and clustering in the NaCl water solutions
|
Zhang, Qiang
|
|
2012
|
19 |
2 |
p. 661-672
|
article
|
| 21 |
Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study
|
Wang, Yaxue
|
|
2012
|
19 |
2 |
p. 963-971
|
article
|
| 22 |
Looking for high energy density compounds among polynitraminecubanes
|
Chi, Wei-Jie
|
|
2012
|
19 |
2 |
p. 571-580
|
article
|
| 23 |
Modeling the activity of glutathione as a hydroxyl radical scavenger considering its neutral non-zwitterionic form
|
Yadav, Amarjeet
|
|
2012
|
19 |
2 |
p. 767-777
|
article
|
| 24 |
Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)2]NO3 complex
|
Soliman, Saied M.
|
|
2012
|
19 |
2 |
p. 757-765
|
article
|
| 25 |
Molecular and structural insight into plasmodium falciparum RIO2 kinase
|
Chouhan, Devendra K.
|
|
2012
|
19 |
2 |
p. 485-496
|
article
|
| 26 |
Molecular dipole effects on tuning electron transfer in a porphine–quinone complex: a DFT and TDDFT study
|
Cramariuc, Oana
|
|
2012
|
19 |
2 |
p. 697-704
|
article
|
| 27 |
Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer
|
Kumar, Gundampati Ravi
|
|
2012
|
19 |
2 |
p. 613-621
|
article
|
| 28 |
Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif
|
Sousa, Sérgio F.
|
|
2012
|
19 |
2 |
p. 673-688
|
article
|
| 29 |
Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors
|
Pasha, Farhan Ahmad
|
|
2012
|
19 |
2 |
p. 879-891
|
article
|
| 30 |
Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations
|
Mokmak, Wanwimon
|
|
2012
|
19 |
2 |
p. 521-528
|
article
|
| 31 |
Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs
|
Xiao, Ji Jun
|
|
2012
|
19 |
2 |
p. 803-809
|
article
|
| 32 |
Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes
|
Beheshtian, Javad
|
|
2012
|
19 |
2 |
p. 943-949
|
article
|
| 33 |
Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes
|
Baryshnikov, Gleb V.
|
|
2012
|
19 |
2 |
p. 847-850
|
article
|
| 34 |
On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study
|
Chigo Anota, Ernesto
|
|
2012
|
19 |
2 |
p. 839-846
|
article
|
| 35 |
Partial activation of α7 nicotinic acetylcholine receptors: insights from molecular dynamics simulations
|
Shi, Caijuan
|
|
2012
|
19 |
2 |
p. 871-878
|
article
|
| 36 |
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain
|
Wolf, Antje
|
|
2012
|
19 |
2 |
p. 539-549
|
article
|
| 37 |
Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study
|
Haloui, Abir
|
|
2012
|
19 |
2 |
p. 631-646
|
article
|
| 38 |
QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent
|
Miri, Ramin
|
|
2012
|
19 |
2 |
p. 727-735
|
article
|
| 39 |
Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase
|
Wang, Chunling
|
|
2012
|
19 |
2 |
p. 705-714
|
article
|
| 40 |
Reactions of ketones with aromatics in acid media. The effect of trifluoromethyl groups and the acidity media. A theoretical study
|
Castillo, Ulises Jiménez
|
|
2012
|
19 |
2 |
p. 793-801
|
article
|
| 41 |
Regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2-phenylthiazolo[3,2-b]1,2,4-triazole: a quantum chemistry study
|
Hosseinnejad, Tayebeh
|
|
2012
|
19 |
2 |
p. 951-961
|
article
|
| 42 |
Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2–ErbB3 complex in their active conformations
|
Franco-Gonzalez, Juan Felipe
|
|
2012
|
19 |
2 |
p. 931-941
|
article
|
| 43 |
Steered molecular dynamics simulation of the binding of the β2 and β3 regions in domain-swapped human cystatin C dimer
|
He, Jianwei
|
|
2012
|
19 |
2 |
p. 825-832
|
article
|
| 44 |
Structural evolution of five-fold twins during the solidification of Fe5601 nanoparticle: a molecular dynamics simulation
|
Shen, Tong
|
|
2012
|
19 |
2 |
p. 751-755
|
article
|
| 45 |
The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations
|
Li, Liang
|
|
2012
|
19 |
2 |
p. 905-917
|
article
|
| 46 |
Theoretical study of the solvatochromism of a donor-acceptor bithiophene
|
Domínguez, Moisés Elías
|
|
2012
|
19 |
2 |
p. 689-696
|
article
|
Journal description