| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives
|
Najmidin, Kalbinur
|
|
2013
|
19 |
9 |
p. 3529-3535
|
artikel
|
| 2 |
A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation
|
Li, Yongxiu
|
|
2013
|
19 |
9 |
p. 3647-3657
|
artikel
|
| 3 |
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde
|
Noei, Maziar
|
|
2013
|
19 |
9 |
p. 3843-3850
|
artikel
|
| 4 |
A method for in silico identification of SNAIL/SLUG DNA binding potentials to the E-box sequence using molecular dynamics and evolutionary conserved amino acids
|
Prokop, Jeremy W.
|
|
2013
|
19 |
9 |
p. 3463-3469
|
artikel
|
| 5 |
A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN
|
Oliveira, Boaz G.
|
|
2013
|
19 |
9 |
p. 3551-3568
|
artikel
|
| 6 |
An information-theoretic classification of amino acids for the assessment of interfaces in protein–protein docking
|
Jardin, Christophe
|
|
2013
|
19 |
9 |
p. 3901-3910
|
artikel
|
| 7 |
Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents
|
Karabulut, Sedat
|
|
2013
|
19 |
9 |
p. 3637-3645
|
artikel
|
| 8 |
A structural modeling approach for the understanding of initiation and elongation of ALS-linked superoxide dismutase fibrils
|
Falconi, Mattia
|
|
2013
|
19 |
9 |
p. 3695-3704
|
artikel
|
| 9 |
A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives
|
Zielinski, François
|
|
2013
|
19 |
9 |
p. 4049-4058
|
artikel
|
| 10 |
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides
|
Cheng, Na
|
|
2013
|
19 |
9 |
p. 3821-3829
|
artikel
|
| 11 |
Computationally designed prodrugs of statins based on Kirby’s enzyme model
|
Karaman, Rafik
|
|
2013
|
19 |
9 |
p. 3969-3982
|
artikel
|
| 12 |
Computational nanochemistry study of the molecular structure and properties of ethambutol
|
Salgado-Morán, Guillermo
|
|
2013
|
19 |
9 |
p. 3507-3515
|
artikel
|
| 13 |
Computational study of decomposition mechanisms and thermodynamic properties of molecular-type cracking patterns for the highly energetic molecule GZT
|
Cheng, Sou-Ro
|
|
2013
|
19 |
9 |
p. 3705-3717
|
artikel
|
| 14 |
DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas
|
Tavakol, Hossein
|
|
2013
|
19 |
9 |
p. 3471-3479
|
artikel
|
| 15 |
DFT calculation of the electronic properties of fluorene-1,3,4-thiadiazole oligomers
|
Sánchez-Bojorge, Nora Aydeé
|
|
2013
|
19 |
9 |
p. 3537-3542
|
artikel
|
| 16 |
DFT studies of acrolein molecule adsorption on pristine and Al- doped graphenes
|
Rastegar, Somayeh F.
|
|
2013
|
19 |
9 |
p. 3733-3740
|
artikel
|
| 17 |
DFT study on crystalline 1,1-diamino-2,2-dintroethylene under high pressures
|
Wu, Qiong
|
|
2013
|
19 |
9 |
p. 4039-4047
|
artikel
|
| 18 |
Effects of organic solvents and substrate binding on trypsin in acetonitrile and hexane media
|
Meng, Yanyan
|
|
2013
|
19 |
9 |
p. 3749-3766
|
artikel
|
| 19 |
Effects of protein binding on a lipid bilayer containing local anesthetic articaine, and the potential of mean force calculation: a molecular dynamics simulation approach
|
Amjad-Iranagh, Sepideh
|
|
2013
|
19 |
9 |
p. 3831-3842
|
artikel
|
| 20 |
Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate
|
Jaña, Gonzalo A.
|
|
2013
|
19 |
9 |
p. 3799-3803
|
artikel
|
| 21 |
Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe
|
Li, Qing-Fang
|
|
2013
|
19 |
9 |
p. 3805-3812
|
artikel
|
| 22 |
Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model
|
Zhou, Changjun
|
|
2013
|
19 |
9 |
p. 3883-3891
|
artikel
|
| 23 |
Equilibrium and folding simulations of NS4B H2 in pure water and water/2,2,2-trifluoroethanol mixed solvent: examination of solvation models
|
Guo, Man
|
|
2013
|
19 |
9 |
p. 3931-3939
|
artikel
|
| 24 |
Fluorination of BC3 nanotubes: DFT studies
|
Peyghan, Ali Ahmadi
|
|
2013
|
19 |
9 |
p. 3941-3946
|
artikel
|
| 25 |
High temperature unfolding of a truncated hemoglobin by molecular dynamics simulation
|
Sharma, Ravi Datta
|
|
2013
|
19 |
9 |
p. 3993-4002
|
artikel
|
| 26 |
Homology modeling and structural comparison of leucine rich repeats of toll like receptors 1-10 of ruminants
|
Swathi, Anandan
|
|
2013
|
19 |
9 |
p. 3863-3874
|
artikel
|
| 27 |
In silico discrimination of nsSNPs in hTERT gene by means of local DNA sequence context and regularity
|
Doss, C. George Priya
|
|
2013
|
19 |
9 |
p. 3517-3527
|
artikel
|
| 28 |
Looking for high energy density compounds among polynitraminepurines
|
Yan, Ting
|
|
2013
|
19 |
9 |
p. 3491-3499
|
artikel
|
| 29 |
Modeling and molecular dynamics of the intrinsically disordered e7 proteins from high- and low-risk types of human papillomavirus
|
Nicolau-Junior, Nilson
|
|
2013
|
19 |
9 |
p. 4025-4037
|
artikel
|
| 30 |
Modeling the physisorption of bisphenol A on graphene and graphene oxide
|
Cortés-Arriagada, Diego
|
|
2013
|
19 |
9 |
p. 3569-3580
|
artikel
|
| 31 |
Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene
|
Wu, Cheng-Da
|
|
2013
|
19 |
9 |
p. 3813-3819
|
artikel
|
| 32 |
Molecular dynamics simulations of void defects in the energetic material HMX
|
Duan, Xiao Hui
|
|
2013
|
19 |
9 |
p. 3893-3899
|
artikel
|
| 33 |
Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF)
|
Bystrov, Vladimir S.
|
|
2013
|
19 |
9 |
p. 3591-3602
|
artikel
|
| 34 |
Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy
|
Mańka, Agnieszka
|
|
2013
|
19 |
9 |
p. 3659-3670
|
artikel
|
| 35 |
Natural velvet antler polypeptide conformation prediction and molecular docking study with TGF-β1 complex
|
Shang, Yu-Dong
|
|
2013
|
19 |
9 |
p. 3671-3682
|
artikel
|
| 36 |
NH3 on a BC3 nanotube: effect of doping and decoration of aluminum
|
Peyghan, Ali Ahmadi
|
|
2013
|
19 |
9 |
p. 3793-3798
|
artikel
|
| 37 |
Oxygen doped SiC nanocrystals: first principles study of the optical properties
|
Bezi Javan, Masoud
|
|
2013
|
19 |
9 |
p. 3603-3610
|
artikel
|
| 38 |
PPIcons: identification of protein-protein interaction sites in selected organisms
|
Sriwastava, Brijesh K.
|
|
2013
|
19 |
9 |
p. 4059-4070
|
artikel
|
| 39 |
Predicting the preferred conformations of luteolin-4′-O-β-D-glucoside in gas phase: a comparison of two computational approaches
|
Li, Yongzhi
|
|
2013
|
19 |
9 |
p. 3619-3626
|
artikel
|
| 40 |
Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid–base interactions
|
Méndez, Francisco
|
|
2013
|
19 |
9 |
p. 3961-3967
|
artikel
|
| 41 |
Reaction mechanism of CH3M≡MCH3 (M=C, Si, Ge) with C2H4: [2+1] or [2+2] cycloaddition?
|
Huo, Suhong
|
|
2013
|
19 |
9 |
p. 3501-3506
|
artikel
|
| 42 |
Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study
|
Esrafili, Mehdi D.
|
|
2013
|
19 |
9 |
p. 3767-3777
|
artikel
|
| 43 |
Screening of different computational models for the preparation of sol–gel imprinted materials
|
Mojica, Elmer-Rico E.
|
|
2013
|
19 |
9 |
p. 3911-3923
|
artikel
|
| 44 |
Simulations on the possibility of formation of complexes between fluorouracil drug and cucurbit[n]urils: ab initio van der Waals DFT study
|
Sabet, Mahsa
|
|
2013
|
19 |
9 |
p. 4013-4023
|
artikel
|
| 45 |
Spin-flip reactions of Zr + C2H6 researched by relativistic density functional theory
|
Xiao, Yi
|
|
2013
|
19 |
9 |
p. 4003-4012
|
artikel
|
| 46 |
Structural and phylogenetic basis for the classification of group III phospholipase A2
|
Hariprasad, Gururao
|
|
2013
|
19 |
9 |
p. 3779-3791
|
artikel
|
| 47 |
Structure guided inhibitor designing of CDK2 and discovery of potential leads against cancer
|
V.A, Arun Kumar
|
|
2013
|
19 |
9 |
p. 3581-3589
|
artikel
|
| 48 |
Synthetic and quantum chemical study on the regioselective addition of amines to methyl maleamate
|
Rácz, Ákos
|
|
2013
|
19 |
9 |
p. 3683-3694
|
artikel
|
| 49 |
Temperature dependence of the polarization and the dielectric constant near the paraelectric-ferroelectric transitions in BaTiO3
|
Yurtseven, H.
|
|
2013
|
19 |
9 |
p. 3925-3930
|
artikel
|
| 50 |
The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation
|
Shokuhfar, Ali
|
|
2013
|
19 |
9 |
p. 3719-3731
|
artikel
|
| 51 |
The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon H2N-(3,3)ZGNR-NO2
|
Bai, Yang
|
|
2013
|
19 |
9 |
p. 3983-3991
|
artikel
|
| 52 |
Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones
|
Reyes, Andres
|
|
2013
|
19 |
9 |
p. 3611-3618
|
artikel
|
| 53 |
Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells
|
Tang, Shanshan
|
|
2013
|
19 |
9 |
p. 3875-3881
|
artikel
|
| 54 |
Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivatives
|
Gardner, Noel
|
|
2013
|
19 |
9 |
p. 3543-3549
|
artikel
|
| 55 |
Theoretical study on isomerization and peptide bond cleavage at aspartic residue
|
Sang-aroon, Wichien
|
|
2013
|
19 |
9 |
p. 3627-3636
|
artikel
|
| 56 |
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism
|
Xue, Yunsheng
|
|
2013
|
19 |
9 |
p. 3851-3862
|
artikel
|
| 57 |
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism
|
Xue, Yunsheng
|
|
|
19 |
9 |
p. 3851-3862
|
artikel
|
| 58 |
Thermal, electronic and ductile properties of lead-chalcogenides under pressure
|
Gupta, Dinesh C.
|
|
2013
|
19 |
9 |
p. 3481-3489
|
artikel
|
| 59 |
The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities
|
Li, Yong
|
|
2013
|
19 |
9 |
p. 3741-3747
|
artikel
|
| 60 |
Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM)
|
Raczyńska, Ewa D.
|
|
2013
|
19 |
9 |
p. 3947-3960
|
artikel
|
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