Journal of Molecular Graphics & Modelling

Article	Citations
Editorial Board	60
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	59
Editorial Board	55
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	48
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine	48
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	47
Editorial Board	46
Targeting HDAC3 dynamics: Allosteric role of Phe200 in inhibitor binding and breast cancer therapy	41
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	41
Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides	39
Decomposition of 5-(Dinitromethylene)-4,5-dihydro-1H-1,2,4-triazole at elevated temperatures coupled with high pressures: A molecular dynamics study	39
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	38
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	36
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study	35
Uniqueness of CETP in transferring neutral lipids: A comparative study on lipid-carrying/binding proteins	35
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery	34
Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies	33
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	33
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	32
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	31
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	31
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	30
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	30
CNT as a robust delivery vehicle for anti-breast cancer drugs: A combined DFT and in-silico study	30
Identification of novel quinoxaline linked oxadiazole derivatives as α-glucosidase inhibitors through homology modelling based in silico screening and in vitro evaluation	30

Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	30
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	30
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	29
First-principles study of lead-free Na2TmAgCl6 and Na2TmCuCl6 double halide perovskites for photovoltaic and thermoelectric applications	29
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	28
Computational insights into Li cluster–based gas sensors	28
Mutation-driven adaptation of ACE2–RBD binding revealed by integrative molecular dynamics analysis	27
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	27
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites	27
Mechanistic insights into carbon dot–aceclofenac interactions: An experimental and theoretical approach	27
The origins of the Journal	26
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase	25
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	24
The potential of gold clusters as an innovative carrier for the nitrosoureas anticancer drug: Detailed view of NBO and QTAIM analyses	24
Editorial Board	24
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	23
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	23
Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations	22
First-principles calculations of structural, electronic, optical, and catalytic properties in gallium nitride-substituted iron carbonyl complexes: [Fe(CO)4(GaN)] and [Fe(CO)3(GaN)2]	22
Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulations	22
Topological structures of DNA octahedrons determined by the number of ssDNA strands	22
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
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	21
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	21
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	21
(5,3) SWCNT-doping phosphorus-magnesium: Difference in adsorption of cardiovascular drugs	21
Structure-based discovery of novel TAOK3 inhibitor via virtual screening, molecular dynamics simulations, and MM/GBSA analysis	20
Catalytic performance of La@Mg12O12 as a single atom catalyst toward nitrogen reduction reaction for ammonia generation	20
In-silico identification of a Doxorubicin alternative with reduced cardiotoxicity informed by LLM-assisted modeling	20
Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus	20
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	19
Investigation of the sensing behavior of C4N3 for the detection of Benz[a]anthracene, chrysene, and chlorinated organic pollutants: A computational study	19
The potential of Chlorella spp. as antiviral source against African swine fever virus through a virtual screening pipeline	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
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses	18
Editorial Board	18
DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction	18
Editorial Board	18
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications	18
QSPR modeling to predict surface tension of psychoanaleptic drugs using the hybrid DA-SVR algorithm	17
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method	17
Aminopeptidase and carboxypeptidase activity of DPP-4 on the example of peptides LPQNIPPL and LPβ3hQNIPPL	17
Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study	17
Effect of chain length on the structure of aqueous surfactin solutions: Molecular dynamics studies	17
Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate models	17
Ricci-GraphDTA: A graph neural network integrating discrete Ricci curvature for drug–target affinity prediction	17
Editorial Board	17
The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method	17
Computational simulation-based study of novel ZnO Buckyball structures	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	16

Biomolecular conformational changes and transient druggable binding sites through full-length AMPK molecular dynamics simulations	16
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries	16
GGA and GGA+U investigation of half-metallic ferromagnetism in cubic EuVO3 perovskite	16
Water desalination using a multilayer graphene oxide membrane: a molecular dynamics study	16
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	16
Biased agonists differentially modulate the receptor conformation ensembles in Angiotensin II type 1 receptor	16
Discovery of novel MDM2 inhibitors from a Penicillium metabolome library: An integrated phylogenetic, machine learning, and molecular simulation approach	16
Cysteine carbonylation with reactive carbonyl species from lipid peroxidation induce local structural changes on thioredoxin active site	15
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development	15
Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexes	15
Mechanism of the distinct toxicity level of imidacloprid and thiacloprid against honey bees: An in silico study based on cytochrome P450 9Q3	15
DNA sequencing via molecular dynamics simulation with functionalized graphene nanopore	15
Molecular dynamics–driven and biophysically validated excipient selection for BDNF cubosome formulation	15
Computational insights into the corrosion inhibition mechanism of daidzein on Al(AA7075) alloy in NaCl solution: A DFT and molecular dynamics study	15
Elucidating the impact of S-adenosylmethionine and histamine binding on N-methyltransferase conformational dynamics: Insights from an in silico study	15
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	15
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	15
Structural repair of mechanical defects in the Mycobacterium tuberculosis outer membrane. A molecular dynamics study	15
Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding	14
In silico assessment of missense point mutations on human cathelicidin LL-37	14
Diosgenin reduces β-sheet content in mutated α-syn aggregation: Insights from conformational dynamics at intracellular and extracellular neuronal salt concentrations	14
A computational study integrating antiviral peptide mediated inhibition of trafficking complex in Sesbania Mosaic Virus	14
Ensemble-based virtual screening of African natural products to target human thymidylate synthase	14
Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectives	14
Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern	14
Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domain	14
In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease	14
Harnessing stylicin to suppress Vibrio harveyi virulence through multi-scale molecular interventions: Transcriptomic and molecular dynamics perspectives	14
Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways	14
Editorial Board	14
Application of computational methods for class A GPCR Ligand discovery	14
A coarse-grained Molecular Dynamics study of phase behavior in Co-assembled lipomimetic oligopeptides	14
XGNN: A chemometric dual-tower model for predicting aqueous solubility	13
Editorial Board	13
Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach	13
Polyphenols as novel NPC1L1 inhibitors: A computational study of natural cholesterol uptake blockers	13
A computational study of adsorption of H2S and SO2 on the activated carbon surfaces	13
Molecular dynamics simulation study of graphene synthesis by rotating arc plasma	13
Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit	13
Molecular dynamics-based analysis of the factors influencing the CO2 replacement of methane hydrate	13
Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands – A first-principles investigation	13
In silico design of ankyrin repeat proteins that bind to the insulin-like growth factor type 1 receptor	13
QSPR modeling to predict the Partition Coefficient (logP) of psychoanaleptic drugs using ARKA descriptors	13
Theoretical study of graphenylene -like boron phosphide monolayer as an encouraging anode electrode material for Ca-ion batteries	13
Computational insights into terpene-induced modulation of amyloid-β peptide (Aβ1–42) aggregation-favoring conformations	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
Editorial Board	13
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	13
In silico assessment of benzyl C-analogues of dapagliflozin as potential SGLT2 inhibitors for type 2 diabetes	13
Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insight	13
Evaluating interaction energy versus electron density relationships to estimate inter and intramolecular H-bonding	13
Mechanistic study of the steric effect of Lewis acids AlCl3 and TiBr4 on the asynchronous [4+2] cycloaddition reaction of isoprene with Aryl acid: MEDT study	12
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
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study	12
Structure-based computational design of novel covalent binders for the treatment of sickle cell disease	12
First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3	12
On topological characterizations and computational analysis of benzenoid networks for drug discovery and development	12
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors	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
Comparative molecular dynamics study on the features of binding and non-binding modes of retinoic acid in cellular retinol-binding protein (I)	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
Adsorption free energy of phenol onto coronene: Solvent and temperature effects	12
Concentration-dependent mechanism of the binding behavior of ibuprofen to the cell membrane: A molecular dynamic simulation study	12
Improved energy method and agglomeration influence of carbon nanotubes on polymer composites	12
Molecular basis of ssDNA recognition by RBM45 protein of neurodegenerative disease from multiple molecular dynamics simulations and energy predictions	12
Exploring vacancy defects in s-I clathrate hydrates	12
Editorial Board	12
N-substituting perturbation on the interaction affinity and recognition specificity between rheumatic immune-related Abl SH3 domain and its peptoid ligands	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
Molecular insights into the dual-glycoprotein surface layer of the oral bacterium Tannerella serpentiformis	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
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides	11
Unambiguous Polaron and bipolaron localization in the novel conducting polymer poly(durentetraoxidithiophene) (PDTODT) through electronic structure calculations	11
Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations	11
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline: Addition of 11
Computational simulation on the study of Tacrolimus and its improved dermal retention using Poly(Ԑ-caprolactone) nanocapsules	11
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach	11
Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)	11
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents	11

Investigation of the substituted—titanium nanocages using computational chemistry	11
In silico investigation of the efficacy of benzopyrazine derivatives on breast cancer by VEGFR2 inhibition using ML/DL based CADD software	11
Editorial Board	11
Discovery of 2-(Methylcarbonylamino) thiazole as PDE4 inhibitors via virtual screening and biological evaluation	11
Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool	11
Interaction of amino acids and DNA nucleobases with copper: a comparative theoretical study	11
Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol	11
Analysis of the microscopic interactions between processed Polygonatum cyrtonema polysaccharides and water	11
Editorial Board	11
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models	11
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	11
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations	11
Drug–drug interaction prediction based on local substructure features and their complements	10
First-principles design of a Mg-porphyrin nanoring sensor via dipole moment and dispersion energy engineering for high-sensitivity detection of hazardous industrial gases	10
Fragments quantum descriptors in classification of bio-accumulative compounds	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
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	10
Density functional theory and molecular dynamics simulation of water molecules confined between two-dimensional graphene oxide surfaces	10
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	10
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	10
Achieving controllable multifunctionality through layer sliding	10
Molecular networks via reduced reverse degree approach	10
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	10
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	10
Quantum transport in DNA modulated by a Schiff base ligand: The role of binding and electronic structure changes from DFT–NEGF–MD simulations	10
Significantly improved optoelectronic properties of WWC-103 engineered for efficient perovskite solar cells: A DFT approach	10
The role of donor units in band gap engineering of donor–acceptor conjugated polymers	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
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	10
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	10
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid 10
Computational modeling of ubiquitin specific protease 7 (USP7) complexes with N-benzylpiperidinol derivatives incorporating binding site flexibility	10
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	10
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	10
Thermodynamics of homolytic C–H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution	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
Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents	10
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	10
Halide-Driven Band Engineering in Double Perovskites Cs2LiIrX6 (X = Cl/ Br) for Photovoltaic and Thermoelectric Applications; 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
Integrative network pharmacology and molecular simulations reveal the Anti-DKD potential of Pedalium murex phytocompounds via TNF-α and NF-κB inhibition	10
Protein-based QM-CGMM	9
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	9
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	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
Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists	9
Theoretical insights into adsorption behaviors and 17O nuclear magnetic resonance investigations of water clusters over xylitol-decorated hexagonal boron nitride	9
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	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
Revisiting the birth of NaCl crystals using molecular dynamics simulation	9
Computational assessment of clerodane-type furano-diterpenoids from Tinospora crispa: A potential source for anticancer lead compounds	9
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation	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
Boron and nitrogen-doped coronene as high-performance sensors for gamma-hydroxybutyrate drug sensing: A DFT/TD-DFT study	9
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study	9
Hydration structure and energetic signatures of hemidirected- and holodirected-like Motifs in aqueous Pb	9
Selectivity analysis of CDK2 inhibitors via molecular dynamics of CDK1 and CDK2	9
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	9
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study	9
Quinolone-inspired MCM2-7 helicase inhibitors: Computational design, dynamic stability, and preclinical promise for targeted anticancer therapy	9
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	9
Exploring the optical properties of naphdiyne sheet: First-principles study	9
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction	9
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	9
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	9
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	9
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane	9
Discovery of a novel PI3Kα inhibitor for breast cancer therapy via virtual screening method, molecular dynamics simulation and biological evaluation	9
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure	9
In silico identification of food-grade cooling compounds targeting TRPM8 and TRPA1: A dual-target approach	8
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study	8
Editorial Board	8
Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO2 nanoparticles using molecular dynamics simulation	8
Next-generation Nanocarrier material prescreening: Unlocking silicon-doped graphdiyne through DFT insights	8
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study	8
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption	8
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations	8
Theoretical insights into the application of petal Graphyne monolayer as a promising sensor for propylene oxide	8
In silico insights on the binding site and function of cannabinoids and cannabinoid acids on human 5-HT1A receptor	8
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD	8
Comprehensive computational modeling and interactions mechanisms of GIPR homodimerization	8
Computational insights into the allosteric modulation of E. coli type 1 fimbriae by curcumin: FimH, FimG, FimF, FimA, FimD through docking, dynamics, DFT, MMGBSA analysis	8
Molecular insight into transport properties of Troger's base based polyimide membrane	8
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	8
MolContraCLIP: Structurally similar molecule retrieval algorithm based on graph neural network and CLIP model	8
Heavy icosagens embedded in a plane of lithium: Can multicentric bonding reinforce planarity?	8
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation	8
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets	8
Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics	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
Elucidating the structural basis of Fgd1-mediated resistance to Delamanid in Mycobacterium tuberculosis	8
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	8
Exceptionally high selectivity in the separation of light hydrocarbons by adsorption on MIL-127(Fe) and on a (9,9) carbon nanotube	8
Structured Entropy Analysis (SEA): A computational framework for latent biomolecular insights beyond conventional descriptors in molecular dynamics simulations	8