| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle
|
Shadi, Melina
|
|
|
34 |
3 |
p. 905-914
|
artikel
|
| 2 |
A DFT study on adsorption of diazinon and fenitrothion on nanocages B12N12 and B12P12
|
Khavidaki, Hossein Dashti
|
|
|
34 |
3 |
p. 1133-1142
|
artikel
|
| 3 |
An insight into interaction of the uracil, thymine and cytosine biomolecules with methimazole anti-thyroid drug: DFT and GD3‑DFT approaches
|
Khalili, Behzad
|
|
|
34 |
3 |
p. 1021-1042
|
artikel
|
| 4 |
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview
|
Kushari, Susankar
|
|
|
34 |
3 |
p. 1073-1104
|
artikel
|
| 5 |
Aperiodic crystals, Riemann zeta function, and primes
|
Madison, Alexey E.
|
|
|
34 |
3 |
p. 777-790
|
artikel
|
| 6 |
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine
|
Shah, Pramod Kumar
|
|
|
34 |
3 |
p. 995-1003
|
artikel
|
| 7 |
Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects
|
S.Al-Otaibi, Jamelah
|
|
|
34 |
3 |
p. 867-877
|
artikel
|
| 8 |
Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox
|
Abdessadak, Oumayma
|
|
|
34 |
3 |
p. 1173-1187
|
artikel
|
| 9 |
Computational insight to structural aspects of Crispine-DNA binding
|
Agarwal, Lokesh Kumar
|
|
|
34 |
3 |
p. 837-848
|
artikel
|
| 10 |
Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis
|
Benaïssa, Amina
|
|
|
34 |
3 |
p. 1189-1204
|
artikel
|
| 11 |
Correction to: Paradoxes and paradigms: elements and compounds—similar names, very different energetics
|
Ponikvar‑Svet, Maja
|
|
|
34 |
3 |
p. 1219
|
artikel
|
| 12 |
Effects of solvents and substituents on the adsorptive and photovoltaic properties of porphyrins for dye-sensitized solar cell application: a theoretical consideration
|
Sanusi, Kayode
|
|
|
34 |
3 |
p. 891-904
|
artikel
|
| 13 |
Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration
|
Monika,
|
|
|
34 |
3 |
p. 825-835
|
artikel
|
| 14 |
Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening
|
Jade, Dhananjay
|
|
|
34 |
3 |
p. 1005-1019
|
artikel
|
| 15 |
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes
|
Jeyaraman, Porkodi
|
|
|
34 |
3 |
p. 1115-1132
|
artikel
|
| 16 |
Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
|
Djebaili, Rachida
|
|
|
34 |
3 |
p. 791-823
|
artikel
|
| 17 |
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors
|
Aasiya, Choudhary
|
|
|
34 |
3 |
p. 915-929
|
artikel
|
| 18 |
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment
|
Pajoudoro, Djafarou Ngouh
|
|
|
34 |
3 |
p. 979-993
|
artikel
|
| 19 |
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies
|
Hammoudan, Imad
|
|
|
34 |
3 |
p. 959-969
|
artikel
|
| 20 |
Metal free activation of water and ammonia by neutral tricoordinate pyramidal boron: a computational study
|
Kalita, Amlan J.
|
|
|
34 |
3 |
p. 971-977
|
artikel
|
| 21 |
Molecular simulations of thermodynamic properties of trigeminal tri-cationic ionic liquids: number of rings and anion type effects
|
Soltanabadi, Azim
|
|
|
34 |
3 |
p. 945-958
|
artikel
|
| 22 |
Olga Kennard (1924–2023) and the Cambridge Crystallographic Data Centre
|
Hargittai, Magdolna
|
|
|
34 |
3 |
p. 751-753
|
artikel
|
| 23 |
Paradoxes and paradigms: elements and compounds—similar names, very different energetics
|
Ponikvar‑Svet, Maja
|
|
|
34 |
3 |
p. 1205-1217
|
artikel
|
| 24 |
Paul Berg (1926–2023)—“father of genetic engineering,” organizer of the Asilomar meeting
|
Hargittai, Istvan
|
|
|
34 |
3 |
p. 1221-1224
|
artikel
|
| 25 |
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors
|
Starosyla, Sergiy A.
|
|
|
34 |
3 |
p. 1157-1171
|
artikel
|
| 26 |
Possible new routes to 3′-thionucleotides and their polymers of pharmacological and prebiotic interest
|
Nagyvary, Joseph
|
|
|
34 |
3 |
p. 769-775
|
artikel
|
| 27 |
Screening single metal atom supported on h-BN as the efficient adsorptive desulfurization adsorbent
|
Lv, Naixia
|
|
|
34 |
3 |
p. 1105-1114
|
artikel
|
| 28 |
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications
|
Kurban, Mustafa
|
|
|
34 |
3 |
p. 1061-1071
|
artikel
|
| 29 |
Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials
|
Hassan, Abrar U.
|
|
|
34 |
3 |
p. 1043-1060
|
artikel
|
| 30 |
Structure elucidation study of aminoglycoside phosphotransferase from B. cereus sensu lato: a comprehensive outlook for drug discovery
|
Parulekar, Rishikesh S.
|
|
|
34 |
3 |
p. 859-865
|
artikel
|
| 31 |
Structure of ethylammonium hydrogen sulfate protic ionic liquid through DFT calculations and MD simulations: the role of hydrogen bonds
|
Fedorova, Irina V.
|
|
|
34 |
3 |
p. 879-890
|
artikel
|
| 32 |
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety
|
Al-Jorani, Kamal Rashid
|
|
|
34 |
3 |
p. 1143-1156
|
artikel
|
| 33 |
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media
|
Upadhyaya, Hari P.
|
|
|
34 |
3 |
p. 931-943
|
artikel
|
| 34 |
The role of hydrogen bonds on the stability of anticancer drug compounds TG/uracil, TG/5-fluorouracil and TG/gimeracil
|
Makiabadi, Batoul
|
|
|
34 |
3 |
p. 755-767
|
artikel
|
| 35 |
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process
|
Alizadeh-Rahrovi, Joulia
|
|
|
34 |
3 |
p. 849-858
|
artikel
|
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