Journal of Molecular Graphics & Modelling

Article	Citations
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2	66
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment	55
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study	54
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain	53
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach	52
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	51
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	48
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	47
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study	46
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	46
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	45
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response	41
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations	40
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle	39
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study	38
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	36
In silico approach for Post-SELEX DNA aptamers: A mini-review	36
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study	35
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform	35
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease	33
Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study	33
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs	32
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system	31
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study	31
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach	31

Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	31
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study	30
Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition assay	30
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	29
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2	28
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target	28
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study	28
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	27
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	27
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study	26
End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance	26
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration	25
Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation	25
A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene	25
Vienna soil organic matter modeler 2 (VSOMM2)	25
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation	24
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2	24
Novel green phosphorene sheets to detect tear gas molecules - A DFT insight	24
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response	23
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations	23
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web	23
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study	23
ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devices	22
Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CLpro of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in	22
MEDT study of the 1,3-DC reaction of diazomethane with Psilostachyin and investigation about the interactions of some pyrazoline derivatives with protease (Mpro) of nCoV-2	22
Machine learning glass transition temperature of styrenic random copolymers	22
The interaction nature between hollow silica-based porous ionic liquids and CO2: A DFT study	22
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn	22
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces	22
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction	22
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation	22
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method	22
Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study	21
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach	21
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach	21
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight	20
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field	20
Machine learning – Predicting Ames mutagenicity of small molecules	20
Insight into the structural and functional analysis of the impact of missense mutation on cytochrome P450 oxidoreductase	20
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids	20
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment	20
Predicting aqueous solubility by QSPR modeling	20
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	20
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern	19
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus	19
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach	19
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2	19
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane	19
Achieving controllable multifunctionality through layer sliding	19
Structure based pharmacophore modelling approach for the design of azaindole derivatives as DprE1 inhibitors for tuberculosis	19

Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook	18
MolRoPE-BERT: An enhanced molecular representation with Rotary Position Embedding for molecular property prediction	18
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight	18
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeE	18
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase	18
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	18
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation	18
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	18
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	17
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2	17
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study	17
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity	17
Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research	17
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method	16
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures	16
An in-silico evaluation of COVID-19 main protease with clinically approved drugs	16
Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: A theoretical study	16
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	16
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study	16
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field	16
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)	16
Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations	16
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	16
Molecular dynamics investigation of non-ionic deep eutectic solvents	16
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation	15
Molecular mechanism of Hetero Diels-Alder reactions between (E)-1,1,1-trifluoro-3-nitrobut-2-enes and enamine systems in the light of Molecular Electron Density Theory	15
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies	15
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems	15
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response	15
Prediction of critical properties of sulfur-containing compounds: New QSPR models	15
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules	15
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study	15
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight	15
II-VI core/shell quantum dots and doping with transition metal ions as a means of tuning the magnetoelectronic properties of CdS/ZnS core/shell QDs: A DFT study	15
Electronic and transport property of two-dimensional boron phosphide sheet	15
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model	15
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	15
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies	14
Molecular modeling and in vitro study on pyrocatechol as potential pharmacophore of CD151 inhibitor	14
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations	14
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study	14
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study	14
Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization	14
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach	14
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach	14
Recent progress on the synthesis, properties and applications of antimonene - A mini-review	14
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	14
Predicting novel drug candidates against Covid-19 using generative deep neural networks	14
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	14
Structure based drug designing and discovery of promising lead molecules against UDP-N-acetylenolpyruvoylglucosamine reductase (MurB): A potential drug target in multi-drug resistant Acinetobacter bau	14
Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2	14
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon – A first-principles analysis	14
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications	14
Binding affinity prediction for antibody–protein antigen complexes: A machine learning analysis based on interface and surface areas	13
Molecular dynamics study of conformation transition from helix to sheet of Aβ42 peptide	13
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase	13
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock	13
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells	13
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries	13
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	13
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	13
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	13
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule	12
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene	12
Structures, binding energies and non-covalent interactions of furan clusters	12
Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications	12
A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer	12
In silico approach for identifying natural lead molecules against SARS-COV-2	12
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field	12
Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations	12
Molecular dynamics study of the effect of alloying elements and imperfections on linear friction welding of Cu and Ni metals	12
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study	12
Molecular dynamics simulation of the adsorption properties of graphene oxide/graphene composite for alkali metal ions	12
Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs	12
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?	12
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents	12
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation	12
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins	12
Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation	12
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation	12

Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions	12
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	12
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	11
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations	11
Methylammonium lead triiodide perovskite-based solar cells efficiency: Insight from experimental and simulation	11
The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach	11
Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data sets	11
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery	11
Destabilization of the Alzheimer’s amyloid-β protofibrils by THC: A molecular dynamics simulation study	11
Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study	11
Design and synthesis of novel caffeic acid phenethyl ester (CAPE) derivatives and their biological activity studies in glioblastoma multiforme (GBM) cancer cell lines	11
Computational investigation of N2O adsorption and dissociation on the silicon-embedded graphene catalyst: A density functional theory perspective	11
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules	11
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	11
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications	11
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V	11
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors	11
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation	11
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development	11
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals	11
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping	11
Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook	11
Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study	11
Effects of MnS inclusions on mechanical behavior and damage mechanism of free-cutting steel: A molecular dynamics study	11
Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet – A first-principles study	11
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	11
A comprehensive tool for accurate identification of methyl-Glutamine sites	10
Tuning the optoelectronic properties of superalkali doped phosphorene	10
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier	10
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz	10
Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process	10
Efficient separation of He/CH4 mixture by functionalized graphenylene membranes: A theoretical study	10
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	10
Heterogeneous nucleation of argon vapor on the nanostructure surface with molecular dynamics simulation	10
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study	10
Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation	10
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation	10
New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties	10
An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory	10
Graph convolutional neural network applied to the prediction of normal boiling point	10
A novel alignment-free DNA sequence similarity analysis approach based on top-k n-gram match-up	10
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery	10
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations	10
Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF	10
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study	10
Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study	10
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model	10
Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices	10
Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation	9
Molecular dynamics simulations of adsorption behavior of DDAH, NaOL and mixed DDAH/NaOL surfactants on muscovite (001) surface in aqueous solution	9
QSAR models for the fumigant activity prediction of essential oils	9
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	9
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study	9
An integrated computational investigation to unveil the structural impacts of mutation on the InhA structural gene of Mycobacterium tuberculosis	9
Effect of Mn, N co-doped LiFePO4 on electrochemical and mechanical properties: A DFT study	9
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling	9
Study of pristine and functionalized V2C and Mo2C MXenes as novel electrode material for supercapacitors	9
A review of quantum chemical studies of Frustrated Lewis Pairs	9
Theoretical investigation on hydrolysis mechanism of cis-platin analogous Pt(II)/Pd(II) complex by DFT calculation and molecular docking approach for their interaction with DNA & HSA	9
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study	9
Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure	9
Adsorption of O2 molecule on the transition metals (TM(II) = Sc2+, Ti2+, V2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) porphyrins induced carbon nanocone (TM(II)PCNC)	9
Molecular dynamics simulations reveal the plausible agonism/antagonism mechanism by steroids on androgen receptor mutations	9
Studies on ligand-based pharmacophore modeling approach in identifying potent future EGFR inhibitors	9
A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug	9
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches	9
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	9
Machine learning and deep learning enabled fuel sooting tendency prediction from molecular structure	9
Novel conjugated microporous polymers for efficient tetracycline adsorption: insights from theoretical investigations	9
Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study	8
The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulation	8
Insights on the initial stages of carbonization of sub-bituminous coal	8
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)	8
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	8
Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations	8
High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis	8
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency	8
DFT study of cyclic glycine-alanine dipeptide binding to gold nanoclusters	8
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)	8
In silico prediction of Antifungal compounds from Natural sources towards Lanosterol 14-alpha demethylase (CYP51) using Molecular docking and Molecular dynamic simulation	8
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition	8
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus	8
Design, preparation and adsorption performances of norfloxacin molecularly imprinted polymers	8
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex	8
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	8
First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects	8
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening	8
Repurposing of FDA-approved drugs as dual-acting MAO-B and AChE inhibitors against Alzheimer's disease: An in silico and in vitro study	8
Bambu and its applications in the discovery of active molecules against melanoma	8
Cantilever-centric mechanism of cooperative non-active site mutations in HIV protease: Implications for flap dynamics	8
Graph convolutional network approach to investigate potential selective Limk1 inhibitors	8
DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis	8
Modelling of short synthetic antifreeze peptides: Insights into ice-pinning mechanism	8
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	8
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study	8