| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and DFT benchmark study for the calculations of isotopic shifts of fundamental frequencies for 2,3-dihydropyran
|
Ghosh, Ayan
|
|
|
33 |
3 |
p. 743-755
|
artikel
|
| 2 |
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach
|
Lakhera, Shradha
|
|
|
33 |
3 |
p. 703-719
|
artikel
|
| 3 |
A density functional theory study on the water aggregation behaviour of fatty acid-based anionic surface active ionic liquids
|
Sampathkumar, Suresh
|
|
|
33 |
3 |
p. 961-972
|
artikel
|
| 4 |
Bond length alternation- and data mining-assisted exploration of molecular adsorbates with π-conjugation and amines for two-dimensional halide perovskite surface
|
Zhang, Lei
|
|
|
33 |
3 |
p. 695-702
|
artikel
|
| 5 |
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation
|
Yuan, Yongning
|
|
|
33 |
3 |
p. 721-731
|
artikel
|
| 6 |
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis
|
Sureshan, Muthusamy
|
|
|
33 |
3 |
p. 935-947
|
artikel
|
| 7 |
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency
|
AL-Temimei, Faeq A.
|
|
|
33 |
3 |
p. 859-869
|
artikel
|
| 8 |
Donald L.D. Caspar (1927–2021)—pioneer of virus structures
|
Hargittai, Istvan
|
|
|
33 |
3 |
p. 993-995
|
artikel
|
| 9 |
2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives
|
Er-rajy, Mohammed
|
|
|
33 |
3 |
p. 973-986
|
artikel
|
| 10 |
Engineering delivery of pantaprazole drug using multi-walled carbon nanotubes: an experimental and theoretical study
|
Sadeghpour, Neda
|
|
|
33 |
3 |
p. 733-742
|
artikel
|
| 11 |
Evolution detection of phenol by pristine BN nanocone: chemical quantum study
|
Alamri, Sagr
|
|
|
33 |
3 |
p. 671-677
|
artikel
|
| 12 |
Formation of bifunctional cross-linked products due to reaction of NAMI-A with DNA bases – a DFT study
|
Shah, Pramod Kumar
|
|
|
33 |
3 |
p. 807-814
|
artikel
|
| 13 |
Identification of potential inhibitor against Ebola virus VP35: insight into virtual screening, pharmacoinformatics profiling, and molecular dynamic studies
|
Bhowmik, Ratul
|
|
|
33 |
3 |
p. 815-831
|
artikel
|
| 14 |
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations
|
Senhaji, Souad
|
|
|
33 |
3 |
p. 883-895
|
artikel
|
| 15 |
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
|
Belkadi, Ahlem
|
|
|
33 |
3 |
p. 833-858
|
artikel
|
| 16 |
Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infective agents against tuberculosis
|
Mali, Suraj N.
|
|
|
33 |
3 |
p. 679-694
|
artikel
|
| 17 |
Multi-targeted molecular docking, drug-likeness and ADMET studies of derivatives of few quinoline- and acridine-based FDA-approved drugs for anti-breast cancer activity
|
Sing, Lai Cong
|
|
|
33 |
3 |
p. 649-669
|
artikel
|
| 18 |
On the origins of isomorphous replacement in protein crystallography
|
Hargittai, Istvan
|
|
|
33 |
3 |
p. 635-639
|
artikel
|
| 19 |
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study
|
Lu, Yang
|
|
|
33 |
3 |
p. 641-647
|
artikel
|
| 20 |
Richard A. Lerner (1938–2021)—a structural biochemist and president of Scripps Institute
|
Hargittai, Istvan
|
|
|
33 |
3 |
p. 997-999
|
artikel
|
| 21 |
Structural analysis of (R)-3-methylcyclohexanone conformers
|
Al-Basheer, Watheq
|
|
|
33 |
3 |
p. 949-960
|
artikel
|
| 22 |
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory
|
Zhang, Ning
|
|
|
33 |
3 |
p. 795-805
|
artikel
|
| 23 |
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets
|
Crocetti, Letizia
|
|
|
33 |
3 |
p. 769-793
|
artikel
|
| 24 |
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents
|
Kumari, Akriti
|
|
|
33 |
3 |
p. 907-919
|
artikel
|
| 25 |
Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies
|
Veeranna, Navaneethgowda P.
|
|
|
33 |
3 |
p. 897-906
|
artikel
|
| 26 |
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
|
Zhao, Linan
|
|
|
33 |
3 |
p. 921-934
|
artikel
|
| 27 |
The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics
|
Mirsalari, Halimeh
|
|
|
33 |
3 |
p. 871-882
|
artikel
|
| 28 |
The nobel prize in physiology or medicine — 2021
|
Hagymási, Krisztina
|
|
|
33 |
3 |
p. 987-990
|
artikel
|
| 29 |
Theoretical investigation of the complexation, structural, and electronic properties of complexes between oseltamivir drug and cucurbit[n = 6–9]urils
|
Rakrai, Wandee
|
|
|
33 |
3 |
p. 757-768
|
artikel
|
| 30 |
Walter B. Gratzer (1932–2021) – molecular scientist and science writer
|
Hargittai, Istvan
|
|
|
33 |
3 |
p. 991-992
|
artikel
|
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