Journal of Molecular Graphics & Modelling

Article	Citations
Editorial Board	58
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer trea	57
A molecular model to study FosA enzyme inhibition	57
Separation of the Chlorofluorocarbon (CFC) CCl2F2 from N2 in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)	53
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions	51
Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy	50
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	46
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	46
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	43
Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study	43
Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysis	41
Identification of novel compounds against Acinetobacter baumannii 3-oxoacyl-[acyl-carrier-protein] synthase I (FabB) via comprehensive structure-based computational approaches	40
Effect of CNT over structural properties of SAPO-34 in MTO process: Experimental and molecular simulation studies	40
Divalent ions as mediators of carbonylation in cardiac myosin binding protein C	40
Wolbachia Ferrochelatase as a potential drug target against filarial infections	38
Chemo-structural diversity of anti-obesity compound database	38
Editorial Board	38
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	36
Single-and double transition metal atoms anchored C2N as a high-activity catalyst for CO oxidation: A first-principles study	36
Theoretical insight into the regioselective formation of pyrazolo[1,4]-oxazepine and -oxazines	32
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution	31
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways	30
Editorial Board	27
Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes	27
Editorial Board	27

Water molecule-mediated selective inhibition of bacterial zinc metalloproteinases by non-hydroxamate compounds: Ab initio molecular simulations	27
Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution reaction: DFT and machine learning studies	26
Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification	26
First-principles, machine learning and symbolic regression modelling for organic molecule adsorption on two-dimensional CaO surface	26
Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations	26
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response	26
Boosting the performance of molecular property prediction via graph–text alignment and multi-granularity representation enhancement	24
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase	24
Immunoinformatic approach for multi-epitope vaccine design against Staphylococcus aureus based on hemolysin proteins	24
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications	23
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method	23
On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: Insights from molecular dynamics simulations	23
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters	23
From molecular dynamics to quantum mechanics of misfolded proteins and amyloid-like macroaggregates applied to neurodegenerative diseases	23
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potential	23
Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites	23
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	22
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study	22
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery	21
In-depth analysis of the interactions of various aryl hydrocarbon receptor ligands from a computational perspective	21
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces	21
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	20
Assessing protein homology models with docking reproducibility	20
Molecular networks via reduced reverse degree approach	20
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?	20
Structural characterization of codon 129 polymorphism in prion peptide segments (PrP127-132) using the Markov State Models	20
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web	19
Investigation on the effect of Co doping on structure, electronic, and hydrogen storage properties of Mg2FeH6	19
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	19
Keto-enol Tautomerism of hydroxy-substituted arenes: Theoretical study and experimental consequences	19
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	18
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	18
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	18
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	18
A bibliometric analysis of the Journal of Molecular Graphics and Modelling: An update	18
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB)	18
Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptor	17
The steroid mometasone alters protein containing lung surfactant monolayers in a concentration-dependent manner	17
Evaluation of inhibition effect and interaction mechanism of antiviral drugs on main protease of novel coronavirus: Molecular docking and molecular dynamics studies	17
Editorial Board	17
Effect of electronegative atoms onπ–17
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran	17
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight	17
An exact and vigorous kinetic Monte Carlo simulation to determine the properties of bimodal HDPE synthesized with a dual-site metallocene catalyst	17
A comprehensive tool for accurate identification of methyl-Glutamine sites	17
PyProtModel: An easy to use GUI for comparative protein modeling	17
Structural anomalies in a published NMR-derived structure of IRAK-M	16
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency	16
Fragments quantum descriptors in classification of bio-accumulative compounds	16
Conformational exploration of RbgA using molecular dynamics: Possible implications in ribosome maturation and GTPase activity in different nucleotide bound states	16

Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	16
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	16
First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects	16
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	16
The aggregation of multiple miR-29a cancer biomarkers induced by graphene quantum dots: Molecular dynamics simulations	16
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	15
Fragment databases from screened ligands for drug discovery (FDSL-DD)	15
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides	15
Theoretical insights on the development of a 55–77 graphene sheet by embedding Agn=1-4 and Pdn=1-4 metal nanoclusters for efficient CO2 capture	15
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	15
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	15
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	15
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	15
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	15
In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM study	15
Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials	15
Machine learning and deep learning enabled fuel sooting tendency prediction from molecular structure	14
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	14
Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach	14
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	14
Investigation of the elastic constants of perfect and imperfect carbon nanocones using an adequate nonlinear atomic finite element model	14
Simulation and experimental study of fluorescence labeled polyphosphate in microthrix parvicella	14
Alemtuzumab scFv fragments and CD52 interaction study through molecular dynamics simulation and binding free energy	14
Molecular dynamics investigation of DNA fragments bound to the anti-HIV protein SAMHD1 reveals alterations in allosteric communications	14
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	14
QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5’ Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum	13
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	13
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex	13
Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17	13
Examining the interactions scorpion venom peptides (HP1090, Meucin-13, and Meucin-18) with the receptor binding domain of the coronavirus spike protein to design a mutated therapeutic peptide	13
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	13
First principles study on electronic properties and oxygen evolution mechanism of 2D bimetallic N-doped graphene	13
Analysis of protein-protein interface with incorporating low-frequency molecular interactions in molecular dynamics simulation	13
Study on molecular mechanisms of destabilizing Aβ(1–42) protofibrils by licochalcone A and licochalcone B using molecular dynamics simulations	13
Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methods	12
Design and synthesis of novel caffeic acid phenethyl ester (CAPE) derivatives and their biological activity studies in glioblastoma multiforme (GBM) cancer cell lines	12
EDC-DTI: An end-to-end deep collaborative learning model based on multiple information for drug-target interactions prediction	12
The regulation of the withstand voltage performance of ZnO/GaN vertical heterostructures using external electric field and vacancy defects	12
Theoretical prediction on the insertion reactions of stannylenoid H2SnLiF with CH3X and SiH3X (X = F, Cl, Br)	12
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	12
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	12
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	12
Molecular dynamics simulations shows real-time lid opening in Hsp70 chaperone	12
Molecular insights into the performance of promoters for carbon dioxide hydrate	12
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	12
Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach	11
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	11
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals	11
A computational study of CuCrX2 (X = S, Se, Te) for intermediate band solar cell: Conceptual density functional theory approach	11
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	11
High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis	11
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	11
Corrigendum to “Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides” [J. Mol. Graph. Model. 129 (June 2024),	11
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study	11
The investigation of ion association characteristics in lanthanum sulfate solution by the density functional theory and molecular dynamics simulations	11
Molecular dynamics simulations of hydrogen-bonded network structures of polybenzoxazines in the gas phase and aqueous solution	11
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	11
Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations	11
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	11
The effect of loading methods on the microstructural evolution and degree of strain localization in Cu50Zr50 metallic glass composite nanowires: A molecular dynamics simulation study	11
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	10
Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent	10
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid10
Drug–drug interaction prediction based on local substructure features and their complements	10
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation	10
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	10
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	10
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	10
A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters	10
Achieving controllable multifunctionality through layer sliding	10
Tuning the optoelectronic properties of superalkali doped phosphorene	10
In silico approach for identifying natural lead molecules against SARS-COV-2	10
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach	10
Investigation of the structural and dynamical properties of human uncoupling protein 2 through molecular dynamics simulations	10
Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation study	10
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	10
A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni	10
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	10
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	10
Editorial Board	9

Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	9
Molecular dynamics simulation of ssDNA and cationic polythiophene	9
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	9
Exploring the mechanism of the PTP1B inhibitors by molecular dynamics and experimental study	9
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	9
Structure and size-dependent vibrational and thermal properties of Ni clusters: A systematic ab initio approach	9
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	9
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	9
Structural dynamics of the cooperative binding of small inhibitors in human cytochrome P450 2C9	9
Recent progress on the synthesis, properties and applications of antimonene - A mini-review	9
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	9
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method	9
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation	9
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity	9
Exploring the metal-free catalytic reduction of CO2 to methanol with saturated adamantane scaffolds of phosphine-borane frustrated Lewis pair: A DFT study	9
Tuning the catalytic activity of Ag7Au6 cluster for oxygen reduction reaction via support interactions	9
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	9
Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations	9
The origins of the Journal	9
Editorial Board	9
JAK inhibitors in immune-mediated rheumatic diseases: From a molecular perspective to clinical studies	9
Strain controlled fatigue response of large-scale perfect and defect nickel nanowires: A molecular dynamics study	9
Editorial Board	9
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	8
Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field	8
Molecular dynamics simulation of the interaction of a raspberry polygalacturonase (RiPG) with a PG inhibiting protein (RiPGIP) isolated from ripening raspberry (Rubus idaeus cv. Heritage) fruit as a m	8
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites	8
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms	8
Structural insights into the catalytic mechanism of granzyme B upon substrate and inhibitor binding	8
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses	8
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	8
Editorial Board	8
Computational screening of metalloporphyrin-based drug carriers for antitumor drug 5-fluorouracil	8
Valence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules	8
First-principles study of LiFePO4 modified by graphene and defective graphene oxide	8
Combined in silico approach and whole genome sequencing: Acinetobacter baumannii ST218 isolate harboring ADC-73 β-lactamase which has a similar C-loop with ADC-56 and ADC-68 β-lactamase	8
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution	8
A DFT study on the probability of using the heteroatom decorated graphitic carbonitride (g-C3N4) species for delivering of three novel Multiple sclerosis drugs	8
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications	8
Structure-based study of immune receptors as eligible binding targets of coronavirus SARS-CoV-2 spike protein	8
Surface-based protein domains retrieval methods from a SHREC2021 challenge	8
Graph convolutional neural network applied to the prediction of normal boiling point	8
Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study	8
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell	8
Editorial Board	8
Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data	8
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study	8
Topological structures of DNA octahedrons determined by the number of ssDNA strands	7
Identification of potent inhibitors against chorismate synthase of Toxoplasma gondii using molecular dynamics simulations	7
Molecular dynamics study at N2/H2O-rGO interfaces for nitrogen reduction reaction	7
Computational modelling and optimization studies of electropentamer for molecular imprinting of DJ-1	7
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	7
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	7
Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding	7
Insights into the binding recognition and computational design of IL-2 muteins with enhanced predicted binding affinity to the IL-2 receptor α	7
Performance enhancement of catechin-graphene quantum dot nanocomposites functionalized with carboxyl and doped/decorated with boron towards dye-sensitized solar cell applications: DFT and TD-DFT calcu	7
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	7
Exploring the optical properties of naphdiyne sheet: First-principles study	7
Benchmarking DFT functionals for photophysics of pyranoflavylium cations	7
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2	7
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development	7
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study	7
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	7
Revisiting the birth of NaCl crystals using molecular dynamics simulation	7
In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics	7
HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics	7
Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds	7
Base-catalyzed thiol-epoxy reactions: Energetic and kinetic evaluations	7
Effect of water addition on caprylic acid: Quaternary ammonium salts (QAS) deep eutectic solvents: Characterization of their structural and dynamical properties	7
EpiMed Coronabank Chemical Collection: Compound selection, ADMET analysis, and utilisation in the context of potential SARS-CoV-2 antivirals	7
Research on prediction of human oral bioavailability of drugs based on improved deep forest	7
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study	7
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model	7
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study	7
Wettability behavior of DTMS modified SiO2: Experimental and molecular dynamics study	7
Influence of interface structure in redox and optical properties of thio and seleno-Ureidopeptide functionalized bimetallic gold nanocluster: DFT study	7
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation	7
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	7
Competitive adsorption characteristics of gasoline evaporated VOCs in microporous activated carbon by molecular simulation	7
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	7
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	7
DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs	7
Predicting aqueous solubility by QSPR modeling	6
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations	6
The influence of the hydrogen-bond network on the structure and dynamics of the RAPRKKG heptapeptide and its mutants	6
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	6
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	6
An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory	6
Role of physicochemical characteristics of poly(N,N-diethylacrylamide) on the polymer thermal responsivity and interfacial properties in aqueous solution: All-atom simulation study	6
The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivatives	6
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight	6
Unravelling pH/pKa influence on pH-responsive drug carriers: Insights from ibuprofen-silica interactions and comparative analysis with carbon nanotubes, sulfasalazine, and alendronate	6
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	6
Design, preparation and adsorption performances of norfloxacin molecularly imprinted polymers	6
Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensor	6