| Nitrogen mustard gas molecules and alpha-arsenene nanosheet interaction studies - A DFT insight |
18 |
| Exploring adsorption mechanism of hydrogen cyanide and cyanogen chloride molecules on arsenene nanoribbon from first-principles |
17 |
| Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations |
15 |
| The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study |
15 |
| Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach |
14 |
| Visualizing convolutional neural network protein-ligand scoring |
12 |
| Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet - A first-principles study |
12 |
| Detection of trace level of hazardous phosgene gas on antimonene nanotube based on first-principles method |
12 |
| The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations |
12 |
| Targeting the NF-kappa B/I kappa B alpha complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models |
11 |
| Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and quantum mechanics calculation |
10 |
| Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer's amyloid-beta aggregation: Insight into mechanism of interactions and parameters for design of new inhibitors |
10 |
| First principle study of electronic, mechanical, optical and thermoelectric properties of CsMO3 (M = Ta, Nb) compounds for optoelectronic devices |
10 |
| Comparative modeling and molecular docking analysis of white, brown and soft rot fungal laccases using lignin model compounds for understanding the structural and functional properties of laccases |
9 |
| In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery |
9 |
| Opto-electronic and thermoelectric properties of MgIn2X4 (X = S, Se) spinels via ab-initio calculations |
9 |
| Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones |
8 |
| A computational study on the cisplatin drug interaction with boron nitride nanocluster |
8 |
| Computational approach to understand molecular mechanism involved in BPH resistance in Bt- rice plant |
8 |
| QSPR estimation models of normal boiling point and relative liquid density of pure hydrocarbons using MLR and MLP-ANN methods |
8 |
| The substitution effect of heterocyclic rings to tune the optical and nonlinear optical properties of hybrid chalcones: A comparative study |
8 |
| Nature of bonding and cooperativity in linear DMSO clusters: A DR AIM and NCI analysis |
8 |
| MoSe2 nanosheets for detection of methanol and ethanol vapors: A DFT study |
8 |
| Development of a virtual reality platform for effective communication of structural data in drug discovery |
7 |
| Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline |
7 |
| Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation |
7 |
| On the mechanical stability and buckling analysis of carbon nanotubes filled with ice nanotubes in the aqueous environment: A molecular dynamics simulation approach |
7 |
| Atomistic molecular dynamics simulations of the LCST conformational transition in poly(N-vinylcaprolactam) in water |
7 |
| Molecular dynamics simulations on miscibility, glass transition temperature and mechanical properties of PMMA/DBP binary system |
7 |
| Allosteric ligands for the pharmacologically important Flavivirus target (NS5) from ZINC database based on pharmacophoric points, free energy calculations and dynamics correlation |
7 |
| Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study |
7 |
| 3-Dipolar cycloaddition reactions of selected 3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study |
7 |
| An accurate empirical method to predict the adsorption strength for pi-orbital contained molecules on two dimensional materials |
7 |
| Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors |
7 |
| In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acids |
7 |
| Identification of COX-2 inhibitors via structure-based virtual screening and molecular dynamics simulation |
7 |
| Mechanistic studies on tandem cascade [4+2]/ [3+2] cycloaddition of 4-oxadiazoles with olefins |
7 |
| Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus |
6 |
| Pharmacophore model of immunocheckpoint protein PD-L1 by cosolvent molecular dynamics simulations |
6 |
| Electric field assisted activation of CO2 over P-doped graphene: A DFT study |
6 |
| Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach |
6 |
| Reversible hydrogen adsorption on Li-decorated T-graphene flake: The effect of electric field |
6 |
| Revealing the molecular interactions of aptamers that specifically bind to the extracellular domain of HER2 cancer biomarker protein: An in silico assessment |
6 |
| Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study |
6 |
| Prediction of AChE-ligand affinity using the umbrella sampling simulation |
6 |
| Computational study of substituent effects on the acidity, toxicity and chemical reactivity of bacteriostatic sulfonamides |
6 |
| Polyproline chains destabilize the Alzheimer's amyloid-beta protofibrils: A molecular dynamics simulation study |
6 |
| Exploring the novel heterocyclic derivatives as lead molecules for design and development of potent anticancer agents |
6 |
| A molecular electron density theory study on the [3+2] cycloaddition reaction of 5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone |
6 |
| Molecular design of 7-TetraCN derivatives with reduced bioconcentration using 3D-QSAR modeling, full factorial design, and molecular docking |
6 |
