Journal of Molecular Graphics & Modelling

Papers
(The TQCC of Journal of Molecular Graphics & Modelling is 8. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-06-01 to 2025-06-01.)
ArticleCitations
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties61
Editorial Board59
Editorial Board58
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study54
Editorial Board52
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa51
PyProtModel: An easy to use GUI for comparative protein modeling47
Adsorption of sulfur on Au(111) surface: An extremely stable configuration47
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study47
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)46
Structural anomalies in a published NMR-derived structure of IRAK-M43
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts41
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles40
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin40
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study39
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study36
PIPs from Fragaria vesca: A structural analysis of native and mutated protein36
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors33
Effect of phosphorylation on the structural dynamics, thermal stability of human dopamine transporter: A simulation study using normal modes, molecular dynamics and Markov State Model32
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte32
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters31
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation31
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes29
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach29
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions28
The origins of the Journal28
Topological structures of DNA octahedrons determined by the number of ssDNA strands27
Editorial Board27
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 transparency27
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 227
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern26
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications26
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries26
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase25
The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline25
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy25
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution24
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations24
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis24
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields23
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 system23
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials23
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study23
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation23
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites22
Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations22
A review of quantum chemical studies of Frustrated Lewis Pairs22
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses22
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study22
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm22
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer22
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies21
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 change21
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 evaluation21
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies21
DNA sequencing via molecular dynamics simulation with functionalized graphene nanopore21
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method20
Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study20
Editorial Board20
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries19
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction19
In silico development of new PET radiopharmaceuticals from mTOR inhibitors19
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q319
Editorial Board19
Editorial Board19
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells19
Destabilization of the Alzheimer’s amyloid-β protofibrils by THC: A molecular dynamics simulation study18
Biased agonists differentially modulate the receptor conformation ensembles in Angiotensin II type 1 receptor18
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method18
A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene18
Cysteine carbonylation with reactive carbonyl species from lipid peroxidation induce local structural changes on thioredoxin active site18
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 calculation18
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical18
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study18
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study17
Disulfide-stapled design of α-helical bundles to target the trimer-of-hairpins motif of human respiratory syncytial virus fusion protein17
In silico assessment of missense point mutations on human cathelicidin LL-3717
A coarse-grained Molecular Dynamics study of phase behavior in Co-assembled lipomimetic oligopeptides17
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma17
Computational simulation-based study of novel ZnO Buckyball structures17
Editorial Board17
Molecular dynamics study of CDC25BR492L mutant causing the activity decrease of CDC25B17
Virtual screening-based identification of novel fatty acid synthase inhibitor and evaluation of its antiproliferative activity in breast cancer cells17
Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit17
Editorial Board17
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate17
Thermodynamic and kinetic models for acid chloride formation: A computational and theoretical mechanistic study17
Ensemble-based virtual screening of African natural products to target human thymidylate synthase16
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern16
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight16
[2]Rotaxane as a switch for molecular electronic memory application: A molecular dynamics study16
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 simulations16
Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations16
A computational study of adsorption of H2S and SO2 on the activated carbon surfaces16
Application of computational methods for class A GPCR Ligand discovery16
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 molecule15
Screening of small molecule libraries using combined text mining, ligand- and target-driven based approaches for identification of novel granzyme H inhibitors15
Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding15
Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands15
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitors15
Electronic and transport property of two-dimensional boron phosphide sheet15
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite15
Structure-based computational design of novel covalent binders for the treatment of sickle cell disease14
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-canc14
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study14
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development14
Editorial Board14
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligands14
Editorial Board14
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst14
Improved energy method and agglomeration influence of carbon nanotubes on polymer composites14
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase14
Hydrogen bonding catalysis by water in epoxide ring opening reaction14
Editorial Board14
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors14
Synthesis mechanism of dimethylhexane-1,6-dicarbamate from 1,6-hexamethylenediamine, urea and methanol: A molecular scale study based on density functional theory14
High-throughput virtual screening followed by in vitro investigation to identify new lead inhibitors of Cyclin Dependent Kinase 413
Study on the mode of action between Apis mellifera (α8)2(β1)3 nAChR and typical neonicotinoids versus flupyradifurone with different bee-toxic levels13
A theoretical design of bipolar host materials for blue phosphorescent OLED13
Molecular basis of ssDNA recognition by RBM45 protein of neurodegenerative disease from multiple molecular dynamics simulations and energy predictions13
Adsorption free energy of phenol onto coronene: Solvent and temperature effects13
Concentration-dependent mechanism of the binding behavior of ibuprofen to the cell membrane: A molecular dynamic simulation study13
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study13
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water13
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation13
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX313
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach13
Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg)12
Scaffold-based analysis of nonpeptide oncogenic FTase inhibitors using multiple similarity matching, binding affinity scoring and enzyme inhibition assay12
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents12
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces12
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models12
Investigation of the substituted—titanium nanocages using computational chemistry12
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol12
Editorial Board12
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity12
Editorial Board12
Exploring vacancy defects in s-I clathrate hydrates12
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations12
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool11
How Epstein-Barr virus envelope glycoprotein gp350 tricks the CR2? A molecular dynamics study11
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides11
Thermodynamics of homolytic C–H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution11
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening11
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study11
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network model11
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach11
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations11
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules11
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 studies11
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters11
Discovery of 2-(Methylcarbonylamino) thiazole as PDE4 inhibitors via virtual screening and biological evaluation11
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of 11
Exploiting the glycan receptor-binding site of PltB subunit in salmonella typhi toxin for novel inhibitors: An in-silico approach11
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)11
Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules11
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents11
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites11
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potential10
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals10
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran10
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application10
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin10
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties10
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet10
Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites10
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study10
Brussonol and komaroviquinone as inhibitors of the SARS-CoV-2 Omicron BA.2 variant spike protein: A molecular docking, molecular dynamics, and quantum biochemistry approach10
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation10
Fragments quantum descriptors in classification of bio-accumulative compounds10
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach10
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach10
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur10
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways10
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 D10
Molecular networks via reduced reverse degree approach10
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study10
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods10
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex10
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential10
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study10
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid10
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives10
Drug–drug interaction prediction based on local substructure features and their complements10
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation9
Revisiting the birth of NaCl crystals using molecular dynamics simulation9
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 groups9
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 kinetic9
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)9
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study9
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water9
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method9
Exploring the optical properties of naphdiyne sheet: First-principles study9
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)9
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction9
Achieving controllable multifunctionality through layer sliding9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis9
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells9
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis9
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane9
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study9
Editorial Board9
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies9
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin9
Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite8
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotube8
Theoretical enhancement of the electronic and optical properties of a new D-π-A-π-D synthesized donor molecule for a new generation of fullerene-based bulk heterojunction (BHJ) for new organic solar c8
Effects of MnS inclusions on mechanical behavior and damage mechanism of free-cutting steel: A molecular dynamics study8
Identification of potential inhibitors against Corynebacterium diphtheriae MtrA response regulator protein; an in-silico drug discovery approach8
Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches8
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations8
Exploring the factors that affect the themostability of barley limit dextrinase – Inhibitor complex8
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 stu8
Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: A computational study8
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells8
In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins8
Editorial Board8
Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles8
Structure based computational RNA design towards MafA transcriptional repressor implicated in multiple myeloma8
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD8
Piperidine-based natural products targeting Type IV pili antivirulence: A computational approach8
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study8
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach8
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation8
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets8
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study8
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure8
Physisorption and chemisorption of CO2 on Fe-MIL-88B derivatives: Impact of the functional groups on the electronic properties and adsorption tendency - A theoretical investigation8
Characterization of the interactions of ADAMTS13 CUB1 domain to WT- and GOF-Spacer domain by molecular dynamics simulation8
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory8
Cantilever-centric mechanism of cooperative non-active site mutations in HIV protease: Implications for flap dynamics8
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 theoretical8
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]8
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption8
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-28
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube8
Development of QSPR-ANN models for the estimation of critical properties of pure hydrocarbons8
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach8
Molecular insight into transport properties of Troger's base based polyimide membrane8
The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group8
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH8
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