Journal of Molecular Graphics & Modelling

Article	Citations
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	61
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	58
Editorial Board	58
Editorial Board	54
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	53
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	52
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	51
PyProtModel: An easy to use GUI for comparative protein modeling	46
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	45
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	45
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	44
Structural anomalies in a published NMR-derived structure of IRAK-M	42
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	41
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	40
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	39
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	39
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	38
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	36
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	36
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	32
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	31
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	31
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	30
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	29
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	28

Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	28
The origins of the Journal	28
Editorial Board	28
Topological structures of DNA octahedrons determined by the number of ssDNA strands	27
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation	27
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	26
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2	26
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
Molecular dynamics study at N2/H2O-rGO interfaces for nitrogen reduction reaction	26
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	25
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	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	24
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses	24
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	24
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	24
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations	23
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution	23
Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations	23
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	23
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase	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
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites	22
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries	22
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study	21
Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study	21
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm	21
Editorial Board	21
The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline	21
Computational simulation-based study of novel ZnO Buckyball structures	20
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
In silico development of new PET radiopharmaceuticals from mTOR inhibitors	20
Cysteine carbonylation with reactive carbonyl species from lipid peroxidation induce local structural changes on thioredoxin active site	20
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	19
Destabilization of the Alzheimer’s amyloid-β protofibrils by THC: A molecular dynamics simulation study	19
Editorial Board	19
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction	19
Editorial Board	19
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	19
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3	19
DNA sequencing via molecular dynamics simulation with functionalized graphene nanopore	18
DFT investigation on the carbonate radical formation in the system containing carbon dioxide and hydroxyl free radical	18
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries	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
A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene	18
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method	18
A review of quantum chemical studies of Frustrated Lewis Pairs	17
Disulfide-stapled design of α-helical bundles to target the trimer-of-hairpins motif of human respiratory syncytial virus fusion protein	17
Editorial Board	17
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study	17
[2]Rotaxane as a switch for molecular electronic memory application: A molecular dynamics study	17

Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit	17
Biased agonists differentially modulate the receptor conformation ensembles in Angiotensin II type 1 receptor	17
Editorial Board	17
Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations	17
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	17
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	17
A computational study of adsorption of H2S and SO2 on the activated carbon surfaces	17
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern	17
Electronic and transport property of two-dimensional boron phosphide sheet	17
In silico assessment of missense point mutations on human cathelicidin LL-37	17
Molecular dynamics study of CDC25BR492L mutant causing the activity decrease of CDC25B	16
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitors	16
Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding	16
A DFT mechanistic study on oxidative dehydrogenative Diels–Alder reaction of alkylbenzenes	16
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate	16
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma	16
A coarse-grained Molecular Dynamics study of phase behavior in Co-assembled lipomimetic oligopeptides	15
Application of computational methods for class A GPCR Ligand discovery	15
Screening of small molecule libraries using combined text mining, ligand- and target-driven based approaches for identification of novel granzyme H inhibitors	15
Thermodynamic and kinetic models for acid chloride formation: A computational and theoretical mechanistic study	15
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight	15
Carnitine palmitoyl transferase I: Conformational changes induced by long-chain fatty acyl CoA ligands	15
Virtual screening-based identification of novel fatty acid synthase inhibitor and evaluation of its antiproliferative activity in breast cancer cells	15
The effect of ligand affinity to the contact dynamics of the ligand binding domain of thyroid hormone receptor - retinoid X receptor	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
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
Ensemble-based virtual screening of African natural products to target human thymidylate synthase	14
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	14
Editorial Board	14
Structure-based computational design of novel covalent binders for the treatment of sickle cell disease	14
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach	14
Molecular basis of ssDNA recognition by RBM45 protein of neurodegenerative disease from multiple molecular dynamics simulations and energy predictions	14
Comparative molecular dynamics study on the features of binding and non-binding modes of retinoic acid in cellular retinol-binding protein (I)	13
Hydrogen bonding catalysis by water in epoxide ring opening reaction	13
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase	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
Editorial Board	13
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligands	13
Research of weak interaction between water and different monolayer graphene systems	13
A theoretical design of bipolar host materials for blue phosphorescent OLED	13
Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations study	12
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development	12
Adsorption free energy of phenol onto coronene: Solvent and temperature effects	12
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3	12
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	12
Editorial Board	12
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors	12
Improved energy method and agglomeration influence of carbon nanotubes on polymer composites	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
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study	12
Design a novel type of excess electron compounds with large nonlinear optical responses using group 12 elements (Zn, Cd and Hg)	12
Exploring vacancy defects in s-I clathrate hydrates	12
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations	11
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water	11
High-throughput virtual screening followed by in vitro investigation to identify new lead inhibitors of Cyclin Dependent Kinase 4	11
Editorial Board	11
Scaffold-based analysis of nonpeptide oncogenic FTase inhibitors using multiple similarity matching, binding affinity scoring and enzyme inhibition assay	11
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides	11
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening	11
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models	11
Discovery of 2-(Methylcarbonylamino) thiazole as PDE4 inhibitors via virtual screening and biological evaluation	11
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation	11
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst	11
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of 11
Investigation of the substituted—titanium nanocages using computational chemistry	11
Random walks in a free energy landscape combining augmented molecular dynamics simulations with a dynamic graph neural network model	11
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol	11
Exploiting the glycan receptor-binding site of PltB subunit in salmonella typhi toxin for novel inhibitors: An in-silico approach	11
Thermodynamics of homolytic C–H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution	11
Concentration-dependent mechanism of the binding behavior of ibuprofen to the cell membrane: A molecular dynamic simulation study	11
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	11
A potential solution to avoid overdose of mixed drugs in the event of Covid-19: Nanomedicine at the heart of the Covid-19 pandemic	11
Editorial Board	11
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents	11
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach	11
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	10
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	10
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	10
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents	10
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool	10

dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules	10
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces	10
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters	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
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations	10
How Epstein-Barr virus envelope glycoprotein gp350 tricks the CR2? A molecular dynamics study	10
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)	10
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	10
Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites	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
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
Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules	10
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	10
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	9
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study	9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	9
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	9
Drug–drug interaction prediction based on local substructure features and their complements	9
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran	9
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	9
Editorial Board	9
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid9
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method	9
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	9
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	9
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	9
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	9
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	9
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	9
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	9
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	9
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potential	9
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	9
Fragments quantum descriptors in classification of bio-accumulative compounds	9
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	9
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	9
Achieving controllable multifunctionality through layer sliding	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
Molecular networks via reduced reverse degree approach	9
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	9
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	8
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption	8
Influence of structural characteristics on the binding of synthetic cannabinoids from the JWH family to the CB1 receptor: 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
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane	8
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	8
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	8
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study	8
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD	8
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube	8
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach	8
Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study	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
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	8
Revisiting the birth of NaCl crystals using molecular dynamics simulation	8
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure	8
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study	8
The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group	8
Molecular insight into transport properties of Troger's base based polyimide membrane	8
Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite	8
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations	8
Characterization of the interactions of ADAMTS13 CUB1 domain to WT- and GOF-Spacer domain by molecular dynamics simulation	8
Exploring the optical properties of naphdiyne sheet: First-principles study	8
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	8
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation	8
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	8
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches	8
Development of QSPR-ANN models for the estimation of critical properties of pure hydrocarbons	8
Molecular interaction profiling and binding dynamics of Cinnamomum zeylanicum phytochemicals with human pancreatic amylase	7
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	7
Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles	7
In silico drug encapsulation using 2-hydroxypropyl-β-CD, tyrosine kinase and tyrosinase inhibition of dinuclear Cu(II) carboxylate complexes	7
Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation	7
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets	7
Identification of potential inhibitors against Corynebacterium diphtheriae MtrA response regulator protein; an in-silico drug discovery approach	7
Thermal rectification in polytelescopic Ge nanowires	7
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications	7
Unwinding DNA strands by single-walled carbon nanotubes: Molecular docking and MD simulation approach	7
Clusters of solvated ferrous ion in water–ammonia mixture: Structures and noncovalent interactions	7
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)	7
Pathogenic variants in the fibronectin type III domain of leptin receptor: Molecular dynamics simulation and structural analysis	7
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	7
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotube	7
A comprehensive theoretical analysis of Curtius rearrangement of syn-syn and syn-anti conformers of oxalyl diazide	7
Editorial Board	7
Methane C–H bond heterolysis versus homolysis on Cu-MFI and Au-MFI	7
Multiscale modeling of unfolding and bond dissociation of rubredoxin metalloprotein	7
Bambu and its applications in the discovery of active molecules against melanoma	7
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	7
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory	7
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study	7
Systematic transition modeling analysis in the MEF2B-DNA binding interface due to Y69H and K4E variants	7
In vitro and in silico studies of the inclusion complexation of 8-bromobaicalein with β-cyclodextrins	7
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations	7