| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A compact review of progress and prospects of deep learning in drug discovery
|
Li, Huijun
|
|
|
29 |
4 |
|
artikel
|
| 2 |
A comparable DFT study on reaction of CHCl•− with O3 and S2O
|
Fupeng, Zhang
|
|
|
29 |
4 |
|
artikel
|
| 3 |
An improved parameterization procedure for NDDO-descendant semi-empirical methods
|
Ong, Adrian Wee Wen
|
|
|
29 |
4 |
|
artikel
|
| 4 |
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques
|
Uzochukwu, Ikechukwu N.
|
|
|
29 |
4 |
|
artikel
|
| 5 |
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach
|
de Souza Farias, Sergio Antônio
|
|
|
29 |
4 |
|
artikel
|
| 6 |
Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes
|
Sikri, Gaurav
|
|
|
29 |
4 |
|
artikel
|
| 7 |
Computational study of physicochemical, optical, and thermodynamic properties of 2,2-dimethylchromene derivatives
|
Eone, J. R.
|
|
|
29 |
4 |
|
artikel
|
| 8 |
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure
|
Biswas, Sarajit
|
|
|
29 |
4 |
|
artikel
|
| 9 |
De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning
|
Hu, Pengwei
|
|
|
29 |
4 |
|
artikel
|
| 10 |
DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2)
|
de Lima, Amanda Marques
|
|
|
29 |
4 |
|
artikel
|
| 11 |
DFT study of the conformation, hydrogen bonds, IR, Raman, and NMR spectra of 1,3-disubstituted p-tert-butylthiacalix[4]arenes
|
Furer, Victor L.
|
|
|
29 |
4 |
|
artikel
|
| 12 |
Discovery of novel S6K1 inhibitors by an ensemble-based virtual screening method and molecular dynamics simulation
|
Zhang, Hui
|
|
|
29 |
4 |
|
artikel
|
| 13 |
Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener
|
Nagare, Sagar
|
|
|
29 |
4 |
|
artikel
|
| 14 |
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia
|
Janakiraman, V.
|
|
|
29 |
4 |
|
artikel
|
| 15 |
Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis
|
El-Sayed, Doaa S.
|
|
|
29 |
4 |
|
artikel
|
| 16 |
Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field
|
Santos, Taináh M. R.
|
|
|
29 |
4 |
|
artikel
|
| 17 |
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach
|
Rathod, Sanket
|
|
|
29 |
4 |
|
artikel
|
| 18 |
First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1−xBix alloys
|
Oumelaz, F.
|
|
|
29 |
4 |
|
artikel
|
| 19 |
Hollow polyhedral structures and properties of Ag2n-1Sn− (n = 2–11) clusters: A theoretical study
|
Tian, Zhimei
|
|
|
29 |
4 |
|
artikel
|
| 20 |
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +
|
Maşlakcı, Zafer
|
|
|
29 |
4 |
|
artikel
|
| 21 |
Inhibitory mechanism of n-MTAB AuNPs for α-synuclein aggregation
|
Liu, Rui Rui
|
|
|
29 |
4 |
|
artikel
|
| 22 |
In silico designing of a novel polyvalent multi-subunit peptide vaccine leveraging cross-immunity against human visceral and cutaneous leishmaniasis: an immunoinformatics-based approach
|
Bhattacharjee, Mainak
|
|
|
29 |
4 |
|
artikel
|
| 23 |
Intrinsic relationship between viscosity, viscosity index, and molecular structure of isoalkanes
|
He, Leilei
|
|
|
29 |
4 |
|
artikel
|
| 24 |
Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate
|
Mishra, Srishti
|
|
|
29 |
4 |
|
artikel
|
| 25 |
Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants
|
Cheng, Yan
|
|
|
29 |
4 |
|
artikel
|
| 26 |
Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds
|
Issahaku, Abdul Rashid
|
|
|
29 |
4 |
|
artikel
|
| 27 |
Mutational analysis of catalytic site domain of CCHFV L RNA segment
|
Kaushal, Neha
|
|
|
29 |
4 |
|
artikel
|
| 28 |
Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications
|
Deogratias, Geradius
|
|
|
29 |
4 |
|
artikel
|
| 29 |
Pharmacoinformatics-based screening of active compounds from Vitex negundo against lymphatic filariasis by targeting asparaginyl-tRNA synthetase
|
Kabilan, Shanmugampillai Jeyarajaguru
|
|
|
29 |
4 |
|
artikel
|
| 30 |
Possible boron-rich amorphous silicon borides from ab initio simulations
|
Karacaoğlan, Ayşegül Özlem Çetin
|
|
|
29 |
4 |
|
artikel
|
| 31 |
Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules
|
Wolański, Łukasz
|
|
|
29 |
4 |
|
artikel
|
| 32 |
Rare deleterious mutations in Bruton’s tyrosine kinase as biomarkers for ibrutinib-based therapy: an in silico insight
|
Meena, Jaishree
|
|
|
29 |
4 |
|
artikel
|
| 33 |
RETRACTED ARTICLE: Monitoring of COS, SO2, H2S, and CS2 gases by Al24P24 nanoclusters: a DFT inspection
|
Wang, Aide
|
|
|
29 |
4 |
|
artikel
|
| 34 |
Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations
|
Tao, Ya-Le
|
|
|
29 |
4 |
|
artikel
|
| 35 |
Structural requirement of RARγ agonism through computational aspects
|
Liu, Haihan
|
|
|
29 |
4 |
|
artikel
|
| 36 |
The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study
|
Liang, Zeng
|
|
|
29 |
4 |
|
artikel
|
| 37 |
The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloy
|
Zhang, Can
|
|
|
29 |
4 |
|
artikel
|
| 38 |
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative
|
Mitra, Debanjan
|
|
|
29 |
4 |
|
artikel
|
| 39 |
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective
|
Mollaamin, Fatemeh
|
|
|
29 |
4 |
|
artikel
|
| 40 |
Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reaction
|
Ghosh, Subhadip
|
|
|
29 |
4 |
|
artikel
|
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