| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling
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Lai, Hien T. T.
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28 |
10 |
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artikel
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| 2 |
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects
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Alirezapour, Fahimeh
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28 |
10 |
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artikel
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| 3 |
A drug repurposing endeavor to discover a multi-targeting ligand against RhlR and LasR proteins from opportunistic human pathogen Pseudomonas aeruginosa
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Chowdhury, Nilkanta
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28 |
10 |
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artikel
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| 4 |
Adsorption mechanisms of different toxic molecular gases on intrinsic C2N and Ti-C2N-V monolayer: a DFT study
|
Liu, Yan
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28 |
10 |
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artikel
|
| 5 |
A mechanism study of sodium dodecylbenzene sulfonate on oil recovery: effect of branched chain structure
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Wang, Shiyan
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28 |
10 |
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artikel
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| 6 |
Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation
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Porto, Caio M.
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28 |
10 |
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artikel
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| 7 |
A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis
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Isamura, Bienfait Kabuyaya
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28 |
10 |
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artikel
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| 8 |
Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations
|
Kim, Song-Ae
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28 |
10 |
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artikel
|
| 9 |
Computational discovery of novel inhibitory candidates targeting versatile transcriptional repressor MBD2
|
Çalışkaner, Zihni Onur
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28 |
10 |
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artikel
|
| 10 |
Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA
|
Dai, Yuxin
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28 |
10 |
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artikel
|
| 11 |
Computational study of the relative stability of some glass-ionomer cement-forming molecules
|
Gaviria, Jair
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28 |
10 |
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artikel
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| 12 |
Correction to: Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)‑6‑((2, 3‑dihydroxylnaphthalene) diazenyl)‑1H‑benzoisoquinoline‑1,3‑dione‑based organic solar cell
|
Asogwa, Fredrick C.
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28 |
10 |
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artikel
|
| 13 |
Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods
|
Mo, Yirong
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28 |
10 |
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artikel
|
| 14 |
Cu12@Au30Ag12: a magnetic pentakis icosidodecahedron molecule with core–shell configuration
|
Chen, Zhaohua
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28 |
10 |
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artikel
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| 15 |
Design of graphene and nanotubes from aromatic compounds: a theoretical study
|
Lateef, Asaad Ali
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28 |
10 |
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artikel
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| 16 |
DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses
|
Mahmood, Evan Abdulkareem
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28 |
10 |
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artikel
|
| 17 |
Distinct binding mode of BAFF antagonist antibodies belimumab and tabalumab, analyzed by computer simulation
|
Jiang, Yaxin
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28 |
10 |
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artikel
|
| 18 |
Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation
|
Li, Changsheng
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28 |
10 |
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artikel
|
| 19 |
Effect of hydrostatic pressure on the structural, elastic, and optoelectronic properties of vacancy-ordered double perovskite Cs2PdBr6
|
Zhao, Xian-Hao
|
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28 |
10 |
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artikel
|
| 20 |
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters
|
Fonseca, Giovana V.
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28 |
10 |
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artikel
|
| 21 |
Epicatechin analogues may hinder human parainfluenza virus infection by inhibition of hemagglutinin neuraminidase protein and prevention of cellular entry
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Bhasin, Sidharth
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28 |
10 |
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artikel
|
| 22 |
GCMC and electronic evaluation of pesticide capture by IRMOF systems
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Rodrigues, Nailton Martins
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28 |
10 |
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artikel
|
| 23 |
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations
|
Chen, Cong
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28 |
10 |
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artikel
|
| 24 |
Infrared intensities of (B6C)2-: a true challenge for DFT methods
|
Richter, Wagner E.
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28 |
10 |
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artikel
|
| 25 |
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN)
|
Hokmabady, Leila
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28 |
10 |
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artikel
|
| 26 |
Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS2 for optoelectronic applications
|
Khan, M. Junaid Iqbal
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28 |
10 |
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artikel
|
| 27 |
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics
|
Bui, Thi-Xuyen
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28 |
10 |
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artikel
|
| 28 |
Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F
|
Bonfim, Víctor S. A.
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28 |
10 |
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artikel
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| 29 |
Machine learning the frontier orbital energies of SubPc based triads
|
Storm, Freja E.
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28 |
10 |
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artikel
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| 30 |
Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study
|
Rostamiyan, Yaser
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28 |
10 |
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artikel
|
| 31 |
Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages
|
Zhu, Xueying
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28 |
10 |
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artikel
|
| 32 |
Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach
|
Alves, Márcio Oliveira
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28 |
10 |
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artikel
|
| 33 |
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass
|
Cao, Xianying
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28 |
10 |
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artikel
|
| 34 |
Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation
|
Zhang, Yuhang
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28 |
10 |
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artikel
|
| 35 |
Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating
|
Wang, Hao-Ran
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28 |
10 |
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artikel
|
| 36 |
Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity
|
Cherneva, T. D.
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28 |
10 |
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artikel
|
| 37 |
Reactions of Ru(III)-drugs KP1019 and KP418 with guanine, 2′-deoxyguanosine and guanosine: a DFT study
|
Shah, Pramod Kumar
|
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28 |
10 |
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artikel
|
| 38 |
Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism
|
Ma, Xiaohong
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28 |
10 |
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artikel
|
| 39 |
Role of monomolecular water and bimolecular water in IO + CH2O reaction
|
Zhang, Peng
|
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28 |
10 |
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artikel
|
| 40 |
Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches
|
Rabelo, Vitor Won-Held
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28 |
10 |
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artikel
|
| 41 |
Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study
|
Ramasami, Ponnadurai
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28 |
10 |
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artikel
|
| 42 |
The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study
|
Karimi, Nafiseh
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28 |
10 |
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artikel
|
| 43 |
The effect of positional disorder and the Beer-Lambert law in organic photovoltaics
|
Reis, Renata Lopes
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28 |
10 |
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artikel
|
| 44 |
Theoretical analysis of the effects of counterions on the supramolecular arrangement of sulfamethoxazole
|
Morais, Álice C. B.
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28 |
10 |
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artikel
|
| 45 |
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study
|
Al-Otaibi, Jamelah S.
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28 |
10 |
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artikel
|
| 46 |
Theoretical study on a series of naphthalimide-contained two-photon fluorescent hypochlorite probe targeting endoplasmic reticulum: response mechanism and receptor effect
|
Zhang, Aohan
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28 |
10 |
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artikel
|
| 47 |
Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations
|
Tang, Li
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28 |
10 |
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artikel
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| 48 |
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study
|
Sharifi, Marjan
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28 |
10 |
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artikel
|
| 49 |
The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations
|
Su, Yi-Yu
|
|
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28 |
10 |
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artikel
|
| 50 |
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
|
de Lima, Lucas W.
|
|
|
28 |
10 |
|
artikel
|
| 51 |
Virtual screening and molecular dynamic study of potential new binders to mTOR
|
Botelho, Fernanda D.
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28 |
10 |
|
artikel
|
| 52 |
ZORA Gaussian basis sets for Fr, Ra, and Ac
|
Neto, Antônio Canal
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28 |
10 |
|
artikel
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