Journal of Molecular Graphics & Modelling

Article	Citations
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response	68
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study	67
Borophene as an electronic sensor for metronidazole drug: A computational study	64
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2	60
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin	53
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment	51
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study	47
Evaluation of consensus scoring methods for AutoDock Vina, smina and idock	46
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach	46
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain	46
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study	45
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	44
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	43
A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics	43
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	40
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	39
Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation	37
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle	37
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations	36
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	36
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	35
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response	34
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study	33
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	33
Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study	32

Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease	32
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study	30
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system	29
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	29
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs	29
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	28
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study	28
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study	27
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2	27
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform	26
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	25
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach	24
In silico approach for Post-SELEX DNA aptamers: A mini-review	24
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study	23
Novel green phosphorene sheets to detect tear gas molecules - A DFT insight	23
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2	23
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study	23
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells	23
Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation	23
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target	23
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation	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
Vienna soil organic matter modeler 2 (VSOMM2)	22
Reactivity of eumelanin building blocks: A DFT study of monomers and dimers	22
A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene	21
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations	21
The interaction nature between hollow silica-based porous ionic liquids and CO2: A DFT study	20
Molecular dynamics of the membrane interaction and localisation of prodigiosin	20
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	20
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane	20
A classification model for blood brain barrier penetration	20
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	20
Machine learning glass transition temperature of styrenic random copolymers	20
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration	20
Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymer-based drug delivery system: DFT, classical MD and Well-tempered	20
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web	20
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern	19
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation	19
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	19
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight	19
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response	19
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study	19
End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance	19
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method	19
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction	18
Predicting aqueous solubility by QSPR modeling	18
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn	18
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method	18
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field	18
Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices	18

Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical	17
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation	17
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus	17
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment	17
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach	17
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids	17
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase	16
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity	16
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	16
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces	16
Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook	16
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	16
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	16
Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface	16
Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research	16
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2	16
Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study	15
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures	15
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study	15
An in-silico evaluation of COVID-19 main protease with clinically approved drugs	15
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2	15
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems	15
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon – A first-principles analysis	15
Prediction of critical properties of sulfur-containing compounds: New QSPR models	15
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method	15
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach	15
Structure based pharmacophore modelling approach for the design of azaindole derivatives as DprE1 inhibitors for tuberculosis	15
Computational insight on the binding and selectivity of target-subunit-dependent for neonicotinoid insecticides	14
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies	14
Insight into the structural and functional analysis of the impact of missense mutation on cytochrome P450 oxidoreductase	14
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response	14
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules	14
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations	14
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study	14
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight	14
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach	14
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	14
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies	14
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach	14
Use of the index of ideality of correlation to improve aquatic solubility model	14
DNA sequence similarity analysis using image texture analysis based on first-order statistics	14
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	14
A DFT study of Janus structure of S and Se in HfSSe layered as a promising candidate for electronic devices	13
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells	13
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study	13
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications	13
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation	13
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)	13
Electronic and transport property of two-dimensional boron phosphide sheet	13
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study	13
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field	13
Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study	13
Elucidating the Effect of Static Electric Field on Amyloid Beta 1–42 Supramolecular Assembly	13
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations	13
Predicting novel drug candidates against Covid-19 using generative deep neural networks	12
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeE	12
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	12
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	12
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	12
Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic framework	12
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene	12
Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations	12
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field	12
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	12
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	12
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study	12
Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs	12
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase	11
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	11
Machine learning – Predicting Ames mutagenicity of small molecules	11
Effect of 3d heterometallic ions on the magnetic properties of azido-Cu(II) with isonicotinic acid coligands: A theoretical perspective	11
Molecular modeling and in vitro study on pyrocatechol as potential pharmacophore of CD151 inhibitor	11
A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet	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
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	11
Computational investigation of N2O adsorption and dissociation on the silicon-embedded graphene catalyst: A density functional theory perspective	11
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents	11
Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization	11
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	11
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	11

Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies	11
Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet – A first-principles study	11
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	11
A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors	11
Comparison of acidity and metal ion affinity of D-Glucosamine and N-acetyl-D-glucosamine, a DFT study	11
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins	11
Graphene-like boron carbide monolayer as an electronic and work function-type sensor for dopamine drug	11
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model	11
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight	11
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries	11
Pharmacophore modeling of JAK1: A target infested with activity-cliffs	10
Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study	10
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	10
Molecular dynamics investigation of non-ionic deep eutectic solvents	10
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study	10
Surface hydration and preferential interaction directs the charged amino acids-induced changes in protein stability	10
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors	10
Recent progress on the synthesis, properties and applications of antimonene - A mini-review	10
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation	10
Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions	10
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations	10
Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: A theoretical study	10
Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data sets	10
Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation	10
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development	10
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation	10
In silico approach for identifying natural lead molecules against SARS-COV-2	10
Tuning the optoelectronic properties of superalkali doped phosphorene	10
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation	10
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study	10
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study	10
Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations	9
The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach	9
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	9
Destabilization of the Alzheimer’s amyloid-β protofibrils by THC: A molecular dynamics simulation study	9
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy	9
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	9
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping	9
Binding affinity prediction for antibody–protein antigen complexes: A machine learning analysis based on interface and surface areas	9
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier	9
Structures, binding energies and non-covalent interactions of furan clusters	9
New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties	9
Graph convolutional neural network applied to the prediction of normal boiling point	9
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals	9
Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation	9
A molecular interaction field describing nonconventional intermolecular interactions and its application to protein–ligand interaction prediction	9
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteries	9
Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study	9
QSAR models for the fumigant activity prediction of essential oils	9
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study	9
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	9
Ultrasonic waves effect on S-shaped β-amyloids conformational dynamics by non-equilibrium molecular dynamics	8
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations	8
Molecular dynamics study of tensile behaviour for cold and linear friction welded single crystal tungsten	8
Theoretical study on the decomposition mechanism of bisphenol A polycarbonate induced by the combined effect of humidity and UV irradiation	8
Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications	8
Molecular dynamics simulation of the adsorption properties of graphene oxide/graphene composite for alkali metal ions	8
Applying frequency chaos game representation with perceptual image hashing to gene sequence phylogenetic analyses	8
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus	8
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study	8
Efficient separation of He/CH4 mixture by functionalized graphenylene membranes: A theoretical study	8
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study	8
Methylammonium lead triiodide perovskite-based solar cells efficiency: Insight from experimental and simulation	8
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening	8
Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF	8
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications	8
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V	8
Prediction of the potential biological activity of novel spiropyrazolo[3,4-b]pyridines and spiropyrazolo[3,4-b]pyridine-5,5′-pyrimidines by a ligand–protein inverse-docking approach	8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches	8
Manufacture of different oxides with high uniformity for copper zinc tin sulfide (CZTS) based solar cells	8
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex	8
Heterogeneous nucleation of argon vapor on the nanostructure surface with molecular dynamics simulation	8
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)	8
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity	8
The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]6, [AlOMe]9 and [AlOMe]16 cages	8
MolRoPE-BERT: An enhanced molecular representation with Rotary Position Embedding for molecular property prediction	8
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz	8
Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study	8
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study	8
Molecular dynamics study of conformation transition from helix to sheet of Aβ42 peptide	8
Modelling of short synthetic antifreeze peptides: Insights into ice-pinning mechanism	8
Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent	7
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model	7
Highlighting the effect of amyloid beta assemblies on the mechanical properties and conformational stability of cell membrane	7
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery	7
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	7
Achieving controllable multifunctionality through layer sliding	7
An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory	7
Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices	7
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?	7
An integrated computational investigation to unveil the structural impacts of mutation on the InhA structural gene of Mycobacterium tuberculosis	7
A comprehensive tool for accurate identification of methyl-Glutamine sites	7
Evaluation of the Morse potential function coefficients for germanene by the first principles approach	7
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	7
A novel alignment-free DNA sequence similarity analysis approach based on top-k n-gram match-up	7