| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory
|
Saloni,
|
|
|
33 |
6 |
p. 2195-2204
|
artikel
|
| 2 |
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation
|
Derdare, Meryem
|
|
|
33 |
6 |
p. 2043-2062
|
artikel
|
| 3 |
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors
|
Patel, Kajalben Bharatbhai
|
|
|
33 |
6 |
p. 1835-1851
|
artikel
|
| 4 |
A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3
|
Reddy Peddi, Sudhir
|
|
|
33 |
6 |
p. 2003-2021
|
artikel
|
| 5 |
A theoretical study of the valence tautomerism of 1H-pyrazolium-4-olates (X = O) and related compounds (X = S, Se, NH): relative stabilities, protonation effects, and tautomerization barriers
|
Alkorta, Ibon
|
|
|
33 |
6 |
p. 1983-1995
|
artikel
|
| 6 |
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2
|
Gupta, Anshika
|
|
|
33 |
6 |
p. 2179-2193
|
artikel
|
| 7 |
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19
|
Dankwa, Bismark
|
|
|
33 |
6 |
p. 2221-2241
|
artikel
|
| 8 |
Correction to: Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR
|
Mikus, Agnieszka
|
|
|
33 |
6 |
p. 2261
|
artikel
|
| 9 |
Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2
|
Niranjan, Vidya
|
|
|
33 |
6 |
p. 2263
|
artikel
|
| 10 |
Design and study of novel chromone and thiochromone derivatives as PfLDH inhibitors — computational approach
|
Dey, Sanchita
|
|
|
33 |
6 |
p. 2063-2082
|
artikel
|
| 11 |
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches
|
Parmar, Meet
|
|
|
33 |
6 |
p. 2243-2260
|
artikel
|
| 12 |
Discovery of EGFR kinase’s T790M variant inhibitors through molecular dynamics simulations, PCA-based dimension reduction, and hierarchical clustering
|
Kaur Bijral, Rajneet
|
|
|
33 |
6 |
p. 1957-1964
|
artikel
|
| 13 |
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study
|
Saad Ebied, Mostafa
|
|
|
33 |
6 |
p. 1921-1933
|
artikel
|
| 14 |
Experimental and theoretical characterization of chelidonic acid structure
|
Makieieva, Natalina
|
|
|
33 |
6 |
p. 2133-2145
|
artikel
|
| 15 |
Fragment-based design of SARS-CoV-2 Mpro inhibitors
|
Teli, Divya M.
|
|
|
33 |
6 |
p. 2155-2168
|
artikel
|
| 16 |
Identification of potent, non-toxic, selective CDK2 inhibitor through the pharmacophore-based scaffold hopping, molecular dynamics simulation-assisted molecular docking study, Lee Richard contour map analysis, and ADMET properties
|
Chaube, Udit
|
|
|
33 |
6 |
p. 1895-1905
|
artikel
|
| 17 |
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole
|
Delgado, Cássia Pereira
|
|
|
33 |
6 |
p. 2205-2220
|
artikel
|
| 18 |
On the correspondence between physical quantities for 4fN ions and crystal point groups
|
Petrov, Dimitar Nikolaev
|
|
|
33 |
6 |
p. 1997-2002
|
artikel
|
| 19 |
Phytovid19: a compilation of phytochemicals research in coronavirus
|
Bhargav, Anasuya
|
|
|
33 |
6 |
p. 2169-2177
|
artikel
|
| 20 |
Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2
|
Borysenko, Iryna O.
|
|
|
33 |
6 |
p. 2115-2125
|
artikel
|
| 21 |
Quantum chemical evaluation, QSAR analysis, molecular docking and dynamics investigation of s-triazine derivatives as potential anticancer agents
|
Gomathishankkar, Kirishnamaline
|
|
|
33 |
6 |
p. 2083-2113
|
artikel
|
| 22 |
Quantum-chemical study of organic reaction mechanisms. XI.*1 Biologically active 4-substituted 1,2,4-triazoles from diformylhydrazine and aminophenols
|
Chirkina, Elena
|
|
|
33 |
6 |
p. 2023-2032
|
artikel
|
| 23 |
Quantum mechanical modeling unveils the effect of substitutions on the activation barriers of the Diels–Alder reactions of an antiviral compound 7H-benzo[a]phenalene
|
Rehman, Umatur
|
|
|
33 |
6 |
p. 1907-1920
|
artikel
|
| 24 |
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods
|
Ramachandran, Balajee
|
|
|
33 |
6 |
p. 1867-1893
|
artikel
|
| 25 |
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives
|
Nour, Hassan
|
|
|
33 |
6 |
p. 1935-1946
|
artikel
|
| 26 |
Robert F. Curl, Jr. (1933–2022) structural chemist, Nobel laureate co-discoverer of buckminsterfullerene
|
Hargittai, Istvan
|
|
|
33 |
6 |
p. 2265-2266
|
artikel
|
| 27 |
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study
|
Abdulridha, Shaima K.
|
|
|
33 |
6 |
p. 2033-2041
|
artikel
|
| 28 |
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs
|
Mondal, Himangshu
|
|
|
33 |
6 |
p. 1853-1865
|
artikel
|
| 29 |
Structural depolymerization of titanium(IV) fluoride: basis for the formation of titanium(IV) fluoride complexes
|
Davidovich, Ruven L.
|
|
|
33 |
6 |
p. 2147-2154
|
artikel
|
| 30 |
Synthesis, spectral characteristics, and molecular structure of 2-(2,4-dichlorophenyl)-6-(2-methoxybenzyl)-4-(trichloromethyl)-4H-1,3,5-oxadiazine
|
Zadorozhnii, Pavlo V.
|
|
|
33 |
6 |
p. 2127-2132
|
artikel
|
| 31 |
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone
|
Asadi, Lida
|
|
|
33 |
6 |
p. 1947-1955
|
artikel
|
| 32 |
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triacetate (CTA) hemodialysis membranes
|
Mollahosseini, Arash
|
|
|
33 |
6 |
p. 1965-1982
|
artikel
|
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