Journal of Molecular Graphics & Modelling

Article	Citations
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	64
Editorial Board	63
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	55
Editorial Board	52
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	51
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	46
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	46
Structural anomalies in a published NMR-derived structure of IRAK-M	43
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	42
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	42
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	37
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	36
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	33
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies	32
PyProtModel: An easy to use GUI for comparative protein modeling	32
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	32
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	32
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	31
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	31
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	30
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	30
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	30
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	29
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	29
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	28

Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	28
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	28
Topological structures of DNA octahedrons determined by the number of ssDNA strands	27
The origins of the Journal	27
Editorial Board	27
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	26
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2	26
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries	25
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations	25
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	25
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses	25
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase	24
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	24
Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations	24
The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline	24
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites	24
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	23
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	23
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	23
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	23
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications	22
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation	22
Computational simulation-based study of novel ZnO Buckyball structures	22
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study	22
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution	22
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	22
DNA sequencing via molecular dynamics simulation with functionalized graphene nanopore	21
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development	21
Biomolecular conformational changes and transient druggable binding sites through full-length AMPK molecular dynamics simulations	21
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	20
Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study	20
Editorial Board	20
Editorial Board	20
In silico development of new PET radiopharmaceuticals from mTOR inhibitors	20
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm	19
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method	19
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction	19
Biased agonists differentially modulate the receptor conformation ensembles in Angiotensin II type 1 receptor	19
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3	19
Cysteine carbonylation with reactive carbonyl species from lipid peroxidation induce local structural changes on thioredoxin active site	19
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	19
Editorial Board	19
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	18
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	18
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries	18
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies	18
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method	18
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	18
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate	17
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study	17

Disulfide-stapled design of α-helical bundles to target the trimer-of-hairpins motif of human respiratory syncytial virus fusion protein	17
Molecular dynamics study of CDC25BR492L mutant causing the activity decrease of CDC25B	17
Editorial Board	17
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical	17
Thermodynamic and kinetic models for acid chloride formation: A computational and theoretical mechanistic study	17
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma	17
Editorial Board	17
Ensemble-based virtual screening of African natural products to target human thymidylate synthase	16
[2]Rotaxane as a switch for molecular electronic memory application: A molecular dynamics study	16
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight	16
Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations	16
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern	16
In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease	15
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitors	15
Electronic and transport property of two-dimensional boron phosphide sheet	15
Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit	15
Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands	15
Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding	15
In silico assessment of missense point mutations on human cathelicidin LL-37	15
Application of computational methods for class A GPCR Ligand discovery	15
Evaluation of anti-cancer and anti-covid-19 properties of cationic pentapeptide Glu-Gln-Arg-Pro-Arg, from rice bran protein and its d-isomer analogs through molecular docking simulations	15
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	15
A computational study of adsorption of H2S and SO2 on the activated carbon surfaces	15
Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding	15
A coarse-grained Molecular Dynamics study of phase behavior in Co-assembled lipomimetic oligopeptides	15
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	15
Editorial Board	15
Editorial Board	14
Comparative molecular dynamics study on the features of binding and non-binding modes of retinoic acid in cellular retinol-binding protein (I)	14
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	14
Improved energy method and agglomeration influence of carbon nanotubes on polymer composites	14
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	14
Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory	14
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligands	14
Adsorption free energy of phenol onto coronene: Solvent and temperature effects	14
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach	14
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation	14
Editorial Board	14
Structure-based computational design of novel covalent binders for the treatment of sickle cell disease	14
Molecular basis of ssDNA recognition by RBM45 protein of neurodegenerative disease from multiple molecular dynamics simulations and energy predictions	14
Study on the mode of action between Apis mellifera (α8)2(β1)3 nAChR and typical neonicotinoids versus flupyradifurone with different bee-toxic levels	14
Concentration-dependent mechanism of the binding behavior of ibuprofen to the cell membrane: A molecular dynamic simulation study	13
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study	13
High-throughput virtual screening followed by in vitro investigation to identify new lead inhibitors of Cyclin Dependent Kinase 4	13
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	13
Exploring vacancy defects in s-I clathrate hydrates	13
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst	13
Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg)	13
In silico design of ankyrin repeat proteins that bind to the insulin-like growth factor type 1 receptor	13
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors	13
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
Investigation of the substituted—titanium nanocages using computational chemistry	12
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol	12
Editorial Board	12
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase	12
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development	12
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models	12
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations	12
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3	12
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water	12
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents	12
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces	12
Editorial Board	12
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents	11
Exploiting the glycan receptor-binding site of PltB subunit in salmonella typhi toxin for novel inhibitors: An in-silico approach	11
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of 11
The role of donor units in band gap engineering of donor–acceptor conjugated polymers	11
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules	11
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)	11
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	11
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations	11
Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules	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
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool	11
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach	11
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening	11
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network model	11
Discovery of 2-(Methylcarbonylamino) thiazole as PDE4 inhibitors via virtual screening and biological evaluation	11
Molecular networks via reduced reverse degree approach	10

Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways	10
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	10
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	10
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	10
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	10
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study	10
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study	10
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	10
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	10
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	10
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	10
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex	10
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran	10
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	10
Fragments quantum descriptors in classification of bio-accumulative compounds	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
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid10
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	10
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	10
Drug–drug interaction prediction based on local substructure features and their complements	10
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	10
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	10
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides	10
Molecular insight into transport properties of Troger's base based polyimide membrane	9
The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group	9
Revisiting the birth of NaCl crystals using molecular dynamics simulation	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
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction	9
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	9
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	9
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure	9
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane	9
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study	9
Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: A computational study	9
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	9
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study	9
Editorial Board	9
Achieving controllable multifunctionality through layer sliding	9
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	9
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	9
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	9
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	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
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	9
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	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
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	9
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	9
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation	9
Exploring the optical properties of naphdiyne sheet: First-principles study	9
Pathogenic variants in the fibronectin type III domain of leptin receptor: Molecular dynamics simulation and structural analysis	8
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]	8
Characterization of the interactions of ADAMTS13 CUB1 domain to WT- and GOF-Spacer domain by molecular dynamics simulation	8
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets	8
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption	8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches	8
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotube	8
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study	8
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) 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
Methane C–H bond heterolysis versus homolysis on Cu-MFI and Au-MFI	8
The role of ETFS amino acids on the stability and inhibition of p53-MDM2 complex of anticancer p53-derivatives peptides: Density functional theory and molecular docking studies	8
Molecular interaction profiling and binding dynamics of Cinnamomum zeylanicum phytochemicals with human pancreatic amylase	8
In silico drug encapsulation using 2-hydroxypropyl-β-CD, tyrosine kinase and tyrosinase inhibition of dinuclear Cu(II) carboxylate complexes	8
Structure based computational RNA design towards MafA transcriptional repressor implicated in multiple myeloma	8
Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite	8
Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation	8
Editorial Board	8
Exploring the factors that affect the themostability of barley limit dextrinase – Inhibitor complex	8
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study	8
In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins	8
Identification of potential inhibitors against Corynebacterium diphtheriae MtrA response regulator protein; an in-silico drug discovery approach	8
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	8
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach	8
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation	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
Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation	8
Unveiling the impact of the fluorophore pyrrole, indole, furan, benzofuran, thiophene, benzothiophene, and pyrene attachments on the C7 atom of the isomorphic fluorescent thieno-guanine: A theoretical	8
Effects of MnS inclusions on mechanical behavior and damage mechanism of free-cutting steel: A molecular dynamics study	8
Development of QSPR-ANN models for the estimation of critical properties of pure hydrocarbons	8
Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics	8
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory	8
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation	8
Piperidine-based natural products targeting Type IV pili antivirulence: A computational approach	8
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations	8
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD	8
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	8
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells	8