Journal of Molecular Graphics & Modelling

(The TQCC of Journal of Molecular Graphics & Modelling is 8. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-263
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin61
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment54
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study50
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach49
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain47
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies46
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review46
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study45
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells44
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach42
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties41
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle39
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response38
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) simulations38
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study37
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations37
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications35
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 study32
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease32
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study31
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system31
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study30
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs30
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 assay30
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform29
In silico approach for Post-SELEX DNA aptamers: A mini-review29
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study28
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target28
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties28
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells27
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS227
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study26
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach26
A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene25
Novel green phosphorene sheets to detect tear gas molecules - A DFT insight24
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study24
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-224
Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation24
Reactivity of eumelanin building blocks: A DFT study of monomers and dimers23
Vienna soil organic matter modeler 2 (VSOMM2)23
End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance23
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations23
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response23
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study22
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 in22
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation22
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web22
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration22
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn22
Molecular dynamics of the membrane interaction and localisation of prodigiosin22
The interaction nature between hollow silica-based porous ionic liquids and CO2: A DFT study22
Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices22
Machine learning glass transition temperature of styrenic random copolymers22
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction21
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)21
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-tempered21
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries21
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-221
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method21
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids20
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field20
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation20
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane20
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach20
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern19
Predicting aqueous solubility by QSPR modeling19
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight19
Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study19
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method19
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment18
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus18
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-218
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces18
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation18
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach18
Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook17
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study17
Structure based pharmacophore modelling approach for the design of azaindole derivatives as DprE1 inhibitors for tuberculosis17
The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity17
Insight into the structural and functional analysis of the impact of missense mutation on cytochrome P450 oxidoreductase17
Machine learning – Predicting Ames mutagenicity of small molecules17
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O217
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis16
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase16
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeE16
Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research16
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures16
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity16
An in-silico evaluation of COVID-19 main protease with clinically approved drugs16
Molecular dynamics investigation of non-ionic deep eutectic solvents15
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 devices15
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules15
Computational insight on the binding and selectivity of target-subunit-dependent for neonicotinoid insecticides15
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems15
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon – A first-principles analysis15
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response15
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 study15
Prediction of critical properties of sulfur-containing compounds: New QSPR models15
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE215
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 molecule15
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model15
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study15
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 Theory15
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field15
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)15
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method15
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach15
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach15
Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization14
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite14
MolRoPE-BERT: An enhanced molecular representation with Rotary Position Embedding for molecular property prediction14
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study14
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study14
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight14
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies14
Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations14
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies14
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-214
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach14
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications14
Predicting novel drug candidates against Covid-19 using generative deep neural networks14
Electronic and transport property of two-dimensional boron phosphide sheet14
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach14
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations14
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight14
DNA sequence similarity analysis using image texture analysis based on first-order statistics14
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation13
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 simulations13
Achieving controllable multifunctionality through layer sliding13
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 studies13
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells13
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations13
Binding affinity prediction for antibody–protein antigen complexes: A machine learning analysis based on interface and surface areas13
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study13
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study12
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase12
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene12
Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications12
Graphene-like boron carbide monolayer as an electronic and work function-type sensor for dopamine drug12
Recent progress on the synthesis, properties and applications of antimonene - A mini-review12
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field12
Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: A theoretical study12
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 bau12
A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet12
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries12
Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs12
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock12
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins12
Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation12
Comparison of acidity and metal ion affinity of D-Glucosamine and N-acetyl-D-glucosamine, a DFT study11
Molecular dynamics simulation of the adsorption properties of graphene oxide/graphene composite for alkali metal ions11
Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies11
Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy11
Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions11
In silico approach for identifying natural lead molecules against SARS-COV-211
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation11
Molecular modeling and in vitro study on pyrocatechol as potential pharmacophore of CD151 inhibitor11
Pharmacophore modeling of JAK1: A target infested with activity-cliffs11
Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet – A first-principles study11
Computational investigation of N2O adsorption and dissociation on the silicon-embedded graphene catalyst: A density functional theory perspective11
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 peptide11
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents11
The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach11
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study11
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 study11
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?11
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors11
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development10
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations10
Regio- and stereoselectivity of the [3+2] cycloaddition of nitrones with methyl-acetophenone: A DFT investigation10
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping10
Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study10
Molecular modelling and dynamics simulations of single-wall carbon nanotube as a drug carrier: New insights into the drug-loading process10
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation10
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery10
Tuning the optoelectronic properties of superalkali doped phosphorene10
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules10
Surface hydration and preferential interaction directs the charged amino acids-induced changes in protein stability10
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study10
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors10
Molecular dynamics study of conformation transition from helix to sheet of Aβ42 peptide10
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals10
Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations10
Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data sets10
New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties10
Graph convolutional neural network applied to the prediction of normal boiling point10
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation10
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model9
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study9
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study9
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule9
Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF9
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteries9
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V9
Molecular dynamics simulations of adsorption behavior of DDAH, NaOL and mixed DDAH/NaOL surfactants on muscovite (001) surface in aqueous solution9
QSAR models for the fumigant activity prediction of essential oils9
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study9
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study9
Heterogeneous nucleation of argon vapor on the nanostructure surface with molecular dynamics simulation9
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin9
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations9
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study9
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation9
Studies on ligand-based pharmacophore modeling approach in identifying potent future EGFR inhibitors9
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz9
A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug9
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study9
An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory9
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies9
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet9
Methylammonium lead triiodide perovskite-based solar cells efficiency: Insight from experimental and simulation9
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier9
Theoretical study on the decomposition mechanism of bisphenol A polycarbonate induced by the combined effect of humidity and UV irradiation9
Structures, binding energies and non-covalent interactions of furan clusters9
Destabilization of the Alzheimer’s amyloid-β protofibrils by THC: A molecular dynamics simulation study9
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery9
Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study8
Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices8
Efficient separation of He/CH4 mixture by functionalized graphenylene membranes: A theoretical study8
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study8
Investigation of structural analogs of hydroxychloroquine for SARS-CoV-2 main protease (Mpro): A computational drug discovery study8
Molecular dynamics study of tensile behaviour for cold and linear friction welded single crystal tungsten8
Molecular dynamics simulations reveal the plausible agonism/antagonism mechanism by steroids on androgen receptor mutations8
Insights on the initial stages of carbonization of sub-bituminous coal8
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications8
Identification of potent food constituents as SARS-CoV-2 papain-like protease modulators through advanced pharmacoinformatics approaches8
Selectivity in the flotation of copper with xanthate over other ions present in wastewater: An experimental and computational study8
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex8
A comprehensive tool for accurate identification of methyl-Glutamine sites8
An integrated computational investigation to unveil the structural impacts of mutation on the InhA structural gene of Mycobacterium tuberculosis8
Repurposing of FDA-approved drugs as dual-acting MAO-B and AChE inhibitors against Alzheimer's disease: An in silico and in vitro study8
An extensive computational study to identify potential inhibitors of Acyl-homoserine-lactone synthase from Acinetobacter baumannii (strain AYE)8
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling8
Molecular dynamics study of the effect of alloying elements and imperfections on linear friction welding of Cu and Ni metals8
Study of pristine and functionalized V2C and Mo2C MXenes as novel electrode material for supercapacitors8
Graph convolutional network approach to investigate potential selective Limk1 inhibitors8
Applying frequency chaos game representation with perceptual image hashing to gene sequence phylogenetic analyses8
Modelling of short synthetic antifreeze peptides: Insights into ice-pinning mechanism8
Evaluation of the Morse potential function coefficients for germanene by the first principles approach8
Design and synthesis of novel caffeic acid phenethyl ester (CAPE) derivatives and their biological activity studies in glioblastoma multiforme (GBM) cancer cell lines8
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach8
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)8
Identification of new alpha-synuclein fibrillogenesis inhibitor using in silico structure-based virtual screening8
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 cages8
Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook8
A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)8
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus8