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	65
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study	62
Borophene as an electronic sensor for metronidazole drug: A computational study	57
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2	55
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment	48
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study	44
A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics	41
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study	39
Evaluation of consensus scoring methods for AutoDock Vina, smina and idock	39
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin	37
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle	35
Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation	35
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations	34
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	34
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain	32
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	32
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	31
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach	31
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	31
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study	31
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response	30
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach	30
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease	30
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation	29
Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones	29

Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs	29
Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study	27
Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus	27
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	26
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2	26
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	26
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	26
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study	26
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study	24
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study	24
Novel green phosphorene sheets to detect tear gas molecules - A DFT insight	23
Nitrogen mustard gas molecules and α-arsenene nanosheet interaction studies – A DFT insight	23
1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study	23
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system	23
Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins	22
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2	22
Prediction of AChE-ligand affinity using the umbrella sampling simulation	22
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells	22
Prediction of ATP-binding sites in membrane proteins using a two-dimensional convolutional neural network	21
Exploring adsorption behavior of ethylene dichloride and dibromide vapors on blue phosphorene nanosheets: A first-principles acumens	20
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform	20
Vienna soil organic matter modeler 2 (VSOMM2)	20
Reactivity of eumelanin building blocks: A DFT study of monomers and dimers	20
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	19
In silico approach for Post-SELEX DNA aptamers: A mini-review	19
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation	19
The interaction nature between hollow silica-based porous ionic liquids and CO2: A DFT study	19
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane	18
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	18
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method	18
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study	18
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight	18
Machine learning glass transition temperature of styrenic random copolymers	18
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field	18
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response	18
In silico screening of antigenic B-cell derived T-cell epitopes and designing of a multi-epitope peptide vaccine for Acinetobacter nosocomialis	17
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study	17
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	17
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target	17
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study	17
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach	17
4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors	17
Molecular dynamics of the membrane interaction and localisation of prodigiosin	17
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids	17
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn	17
Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment	17
Polyproline chains destabilize the Alzheimer’s amyloid-β protofibrils: A molecular dynamics simulation study	17
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation	16
FRSite: Protein drug binding site prediction based on faster R–CNN	16
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	16

Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations	16
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern	16
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity	16
Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research	16
A classification model for blood brain barrier penetration	16
Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation	16
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach	16
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	16
Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis	15
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures	15
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	15
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations	15
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	15
Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach	15
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus	15
A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene	15
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation	15
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon – A first-principles analysis	15
First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds	15
Use of the index of ideality of correlation to improve aquatic solubility model	14
Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study	14
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method	14
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study	14
Structure based pharmacophore modelling approach for the design of azaindole derivatives as DprE1 inhibitors for tuberculosis	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
Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory	14
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	14
An in-silico evaluation of COVID-19 main protease with clinically approved drugs	14
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment	14
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase	14
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration	13
Elucidating the Effect of Static Electric Field on Amyloid Beta 1–42 Supramolecular Assembly	13
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach	13
A DFT study of Janus structure of S and Se in HfSSe layered as a promising candidate for electronic devices	13
Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study	13
Screening of FDA approved drugs for finding potential inhibitors against Granzyme B as a potent drug-repurposing target	13
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight	13
Electronic structure and optical properties of TaNO: An ab initio study	13
A new insight on the molecular mechanism of the reaction between (Z)-C,N-diphenylnitrone and 1,2-bismethylene-3,3,4,4,5,5-hexamethylcyclopentane	13
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	13
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces	13
Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface	12
Computational insight on the binding and selectivity of target-subunit-dependent for neonicotinoid insecticides	12
Predicting aqueous solubility by QSPR modeling	12
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2	12
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	12
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction	12
Charge-based interactions of antimicrobial peptides and general drugs with lipid bilayers	12
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response	12
Prediction of critical properties of sulfur-containing compounds: New QSPR models	12
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeE	12
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study	12
DNA sequence similarity analysis using image texture analysis based on first-order statistics	12
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations	11
A molecular electron density theory study on the [3+2] cycloaddition reaction of 5,5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone	11
Electronic and transport property of two-dimensional boron phosphide sheet	11
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study	11
Insight into the structural and functional analysis of the impact of missense mutation on cytochrome P450 oxidoreductase	11
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web	11
Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic framework	11
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)	11
Molecular modeling and in vitro study on pyrocatechol as potential pharmacophore of CD151 inhibitor	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
Computational investigation of N2O adsorption and dissociation on the silicon-embedded graphene catalyst: A density functional theory perspective	11
Adsorption behavior of β-cyclodextrin onto gold nanoparticles	11
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations	11
Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study	11
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2	11
Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs	11
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach	10
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	10
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study	10
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method	10
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications	10
Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis	10
Machine learning – Predicting Ames mutagenicity of small molecules	10
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies	10
Ab-initio prediction of structure stability, electromagnetic, optical and thermoelectric behavior of orthorhombic LaXO3 (X= Cr, Mn, Fe): For device application	10
Amino-carboxamide benzothiazoles as potential LSD1 hit inhibitors. Part I: Computational fragment-based drug design	10

A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet	10
Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study	10
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field	10
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations	10
Predicting novel drug candidates against Covid-19 using generative deep neural networks	10
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2	10
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies	10
Graphene-like boron carbide monolayer as an electronic and work function-type sensor for dopamine drug	10
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors	10
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	10
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	10
A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors	10
Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV–Vis studies	10
Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid: A DFT study	10
Effect of 3d heterometallic ions on the magnetic properties of azido-Cu(II) with isonicotinic acid coligands: A theoretical perspective	10
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells	10
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents	9
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins	9
Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data sets	9
Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations	9
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation	9
In silico repositioning of etidronate as a potential inhibitor of the Trypanosoma cruzi enolase	9
Comparison of acidity and metal ion affinity of D-Glucosamine and N-acetyl-D-glucosamine, a DFT study	9
Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arrays	9
A DFT investigation on electronic structure, charge density, mechanical stability and thermodynamic properties of XAl3 (X =Sc, Yb and Lu) intermetallic compounds	9
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase	9
Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study	9
Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations	9
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene	9
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite	9
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study	9
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model	9
In silico approach for identifying natural lead molecules against SARS-COV-2	9
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study	8
New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties	8
Docking structurally similar analogues: Dealing with the false-positive	8
Tuning the optoelectronic properties of superalkali doped phosphorene	8
Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook	8
A molecular interaction field describing nonconventional intermolecular interactions and its application to protein–ligand interaction prediction	8
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules	8
Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations	8
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V	8
Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology	8
Deciphering the structural basis for glucocorticoid resistance caused by missense mutations in the ligand binding domain of glucocorticoid receptor	8
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development	8
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	8
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation	8
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	8
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation	8
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteries	8
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	8
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	8
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study	8
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems	8
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	8
Molecular dynamics study of tensile behaviour for cold and linear friction welded single crystal tungsten	8
Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization	8
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier	8
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study	8
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study	8
Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study	7
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity	7
An effective approach for tuning catalytic activity of C3N nanosheets: Chemical-doping with the Si atom	7
Pharmacophore modeling of JAK1: A target infested with activity-cliffs	7
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study	7
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	7
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field	7
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms	7
Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives	7
Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study	7
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	7
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus	7
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex	7
Carbon dioxide adsorption on a modified zeolite with sodium dodecyl sulfate surfactants: A molecular dynamics study	7
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model	7
The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations	7
Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes	7
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation	7
The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach	7
DFT based engineering of N-heterocyclic carbenes to exacerbate its activity for SO2 fixation and storage	7
Computational modeling and small-angle X-ray scattering based structure analysis and identifying ligand cleavage mechanism by processive endocellulase of family 9 glycoside hydrolase (HtGH9) from Hung	7
Evaluation of the Morse potential function coefficients for germanene by the first principles approach	7
Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study	7
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study	7
Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions	7
Ultrasonic waves effect on S-shaped β-amyloids conformational dynamics by non-equilibrium molecular dynamics	7
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock	7
Prediction on separation factor of chiral arylhydantoin compounds and recognition mechanism between chiral stationary phase and the enantiomers	7
Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF	7
DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets	7
Structures, binding energies and non-covalent interactions of furan clusters	7