Journal of Molecular Graphics & Modelling

Article	Citations
Editorial Board	64
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	60
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	55
PyProtModel: An easy to use GUI for comparative protein modeling	52
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	50
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	48
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	39
Structural anomalies in a published NMR-derived structure of IRAK-M	38
First-principles study of lead-free Na2TmAgCl6 and Na2TmCuCl6 double halide perovskites for photovoltaic and thermoelectric applications	37
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	37
Effect of phosphorylation on the structural dynamics, thermal stability of human dopamine transporter: A simulation study using normal modes, molecular dynamics and Markov State Model	37
Decomposition of 5-(Dinitromethylene)-4,5-dihydro-1H-1,2,4-triazole at elevated temperatures coupled with high pressures: A molecular dynamics study	36
Computational insights into Li cluster–based gas sensors	35
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	33
Editorial Board	33
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	33
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	33
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	32
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	31
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	30
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	29
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies	29
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	29
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides	29
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study	28

Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	28
Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy	28
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	28
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	27
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	27
Editorial Board	26
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	26
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	26
Topological structures of DNA octahedrons determined by the number of ssDNA strands	26
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	26
The origins of the Journal	26
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	25
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	25
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study	25
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2	24
The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline	24
The binding affinity of human pediatric respiratory syncytial virus Phosphoprotein's C-terminal tail to nucleocapsid can be improved by a rationally designed halogen-bonded system	24
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	24
Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices	23
Investigation of the sensing behavior of C4N3 for the detection of Benz[a]anthracene, chrysene, and chlorinated organic pollutants: A computational study	23
The potential of gold clusters as an innovative carrier for the nitrosoureas anticancer drug: Detailed view of NBO and QTAIM analyses	23
Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulations	23
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	22
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	21
Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations	21
Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus	21
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses	21
Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency	21
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites	21
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase	21
Biomolecular conformational changes and transient druggable binding sites through full-length AMPK molecular dynamics simulations	20
Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate models	20
Biased agonists differentially modulate the receptor conformation ensembles in Angiotensin II type 1 receptor	20
Cysteine carbonylation with reactive carbonyl species from lipid peroxidation induce local structural changes on thioredoxin active site	20
Editorial Board	20
In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modeling	20
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications	20
Computational simulation-based study of novel ZnO Buckyball structures	20
In silico development of new PET radiopharmaceuticals from mTOR inhibitors	19
DNA sequencing via molecular dynamics simulation with functionalized graphene nanopore	19
Editorial Board	19
Investigating the thermoelectric properties of the (6, 6) two sided-closed single-walled boron nitride nanotubes ((6, 6) TSC-SWBNNTs) due to the impurity of a single carbon atom and temperature change	19
Editorial Board	19
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical	18
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method	18
GGA and GGA+U investigation of half-metallic ferromagnetism in cubic EuVO3 perovskite	17
Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study	17
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries	17
Ricci-GraphDTA: A graph neural network integrating discrete Ricci curvature for drug–target affinity prediction	17
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development	17

DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction	17
Aminopeptidase and carboxypeptidase activity of DPP-4 on the example of peptides LPQNIPPL and LPβ3hQNIPPL	17
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3	17
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method	16
Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation	16
Discovery of the new alpha-glucosidase inhibitor with therapeutic potential in type 2 diabetes mellitus by a novel high-throughput virtual screening and free energy evaluation	16
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies	16
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study	16
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm	16
In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease	16
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	16
Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways	15
Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectives	15
[2]Rotaxane as a switch for molecular electronic memory application: A molecular dynamics study	15
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate	15
QSPR modeling to predict the Partition Coefficient (logP) of psychoanaleptic drugs using ARKA descriptors	15
Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domain	15
Editorial Board	15
A coarse-grained Molecular Dynamics study of phase behavior in Co-assembled lipomimetic oligopeptides	15
Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding	15
Diosgenin reduces β-sheet content in mutated α-syn aggregation: Insights from conformational dynamics at intracellular and extracellular neuronal salt concentrations	15
Editorial Board	15
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern	15
Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations	14
Ensemble-based virtual screening of African natural products to target human thymidylate synthase	14
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma	14
Thermodynamic and kinetic models for acid chloride formation: A computational and theoretical mechanistic study	14
Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit	14
Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding	14
Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands	14
In silico assessment of missense point mutations on human cathelicidin LL-37	14
Improved energy method and agglomeration influence of carbon nanotubes on polymer composites	13
Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insight	13
A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule	13
Targeting the gp130_D5 domain through pharmacophore modelling and structure-based virtual screening using natural plant products: A detailed molecular dynamics study for development of novel anti-canc	13
Study on the mode of action between Apis mellifera (α8)2(β1)3 nAChR and typical neonicotinoids versus flupyradifurone with different bee-toxic levels	13
A computational study of adsorption of H2S and SO2 on the activated carbon surfaces	13
Application of computational methods for class A GPCR Ligand discovery	13
Editorial Board	13
In silico design of ankyrin repeat proteins that bind to the insulin-like growth factor type 1 receptor	13
Editorial Board	13
Electronic and transport property of two-dimensional boron phosphide sheet	13
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	13
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development	13
Identification and deciphering novel compounds dynamics against DTYMK: A potential oncogene against pancreatic cancer	12
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase	12
In silico approaches for the identification of novel FGFR1 inhibitor in cancer: A fragment-based De novo drug designing guided virtual screening approach	12
Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and elec	12
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligands	12
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study	12
Comparative molecular dynamics study on the features of binding and non-binding modes of retinoic acid in cellular retinol-binding protein (I)	12
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors	12
Structure-based computational design of novel covalent binders for the treatment of sickle cell disease	12
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach	12
Molecular basis of ssDNA recognition by RBM45 protein of neurodegenerative disease from multiple molecular dynamics simulations and energy predictions	12
Editorial Board	12
Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory	12
In silico investigation of the efficacy of benzopyrazine derivatives on breast cancer by VEGFR2 inhibition using ML/DL based CADD software	12
Concentration-dependent mechanism of the binding behavior of ibuprofen to the cell membrane: A molecular dynamic simulation study	12
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides	11
Exploiting the glycan receptor-binding site of PltB subunit in salmonella typhi toxin for novel inhibitors: An in-silico approach	11
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents	11
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations	11
Exploring vacancy defects in s-I clathrate hydrates	11
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water	11
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol	11
Investigation of the substituted—titanium nanocages using computational chemistry	11
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of 11
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents	11
Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules	11
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network model	11
Editorial Board	11
Adsorption free energy of phenol onto coronene: Solvent and temperature effects	11
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	11
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst	11
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3	11
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)	11
How Epstein-Barr virus envelope glycoprotein gp350 tricks the CR2? A molecular dynamics study	11
Thermodynamics of homolytic C–H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution	11
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations	11

Density functional modelling of lead-free Sn-based AmSnX3 (Am=Rb, Cs; X=Cl, Br, I) perovskites as sustainable materials for optoelectronics and solar cell applications	11
Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations	11
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	11
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation	11
Editorial Board	11
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models	11
Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists	10
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	10
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	10
Exploring the peri- and stereo- selectivities of the cycloaddition reaction of 2-(2- dimethylaminovinyl)-1-benzopyran-4-one with N-phenylmaleimide (NPM) and dimethylacetylenedicarboxylate (DMAD) - A D	10
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	10
Discovery of 2-(Methylcarbonylamino) thiazole as PDE4 inhibitors via virtual screening and biological evaluation	10
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study	10
Achieving controllable multifunctionality through layer sliding	10
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	10
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran	10
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	10
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces	10
The role of donor units in band gap engineering of donor–acceptor conjugated polymers	10
Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studies	10
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	10
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	10
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	10
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid 10
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	10
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool	10
Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)	10
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach	10
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	9
The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group	9
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	9
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study	9
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	9
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	9
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study	9
Brussonol and komaroviquinone as inhibitors of the SARS-CoV-2 Omicron BA.2 variant spike protein: A molecular docking, molecular dynamics, and quantum biochemistry approach	9
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	9
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	9
Molecular insight into transport properties of Troger's base based polyimide membrane	9
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane	9
Protein-based QM-CGMM	9
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study	9
Effect of the mixture composition of Acetonitrile/Benzene on excited state intramolecular proton transfer in 3-hydroxyflavone, theoretical insights: QTAIM, NBO, NLO behavior, thermodynamic and kinetic	9
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	9
Molecular modeling of [VO(L1–4)(R)] complexes (R = bipyridine, phenanthroline): DFT study of antioxidant activity, DNA binding and evaluation of electron-donating and -withdrawing substituent groups	9
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex	9
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	9
Drug–drug interaction prediction based on local substructure features and their complements	9
Molecular networks via reduced reverse degree approach	9
Fragments quantum descriptors in classification of bio-accumulative compounds	9
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	9
Exploring the optical properties of naphdiyne sheet: First-principles study	9
Revisiting the birth of NaCl crystals using molecular dynamics simulation	9
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction	9
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	9
Editorial Board	9
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	9
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways	9
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	9
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	9
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach	8
MolContraCLIP: Structurally similar molecule retrieval algorithm based on graph neural network and CLIP model	8
Molecular interaction profiling and binding dynamics of Cinnamomum zeylanicum phytochemicals with human pancreatic amylase	8
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	8
Piperidine-based natural products targeting Type IV pili antivirulence: A computational approach	8
Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation	8
Development of QSPR-ANN models for the estimation of critical properties of pure hydrocarbons	8
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study	8
Physisorption and chemisorption of CO2 on Fe-MIL-88B derivatives: Impact of the functional groups on the electronic properties and adsorption tendency - A theoretical investigation	8
Editorial Board	8
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study	8
Next-generation Nanocarrier material prescreening: Unlocking silicon-doped graphdiyne through DFT insights	8
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory	8
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption	8
DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug	8
Identification of potential inhibitors against Corynebacterium diphtheriae MtrA response regulator protein; an in-silico drug discovery approach	8
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations	8
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotube	8
Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics stu	8
Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics	8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches	8
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	8
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure	8
In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins	8
Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO3 [X = Cs+, Ba2+; An = Np5+, Np4+]: GGA, GGA+U and GGA+U+mBJ investigations	8
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD	8
Effects of MnS inclusions on mechanical behavior and damage mechanism of free-cutting steel: A molecular dynamics study	8
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	8
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube	8
In silico insights on the binding site and function of cannabinoids and cannabinoid acids on human 5-HT1A receptor	8
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets	8
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation	8
Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: A computational study	8
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation	8