Journal of Molecular Graphics & Modelling

(The TQCC of Journal of Molecular Graphics & Modelling is 7. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 500 papers]. The publications cover those that have been published in the past four years, i.e., from 2019-10-01 to 2023-10-01.)
Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response65
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study62
Borophene as an electronic sensor for metronidazole drug: A computational study57
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-255
Prioritizing potential ACE2 inhibitors in the COVID-19 pandemic: Insights from a molecular mechanics-assisted structure-based virtual screening experiment48
Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study44
A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics41
High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study39
Evaluation of consensus scoring methods for AutoDock Vina, smina and idock39
Exploring how structural and dynamic properties of bovine and canine serum albumins differ from human serum albumin37
Thermodynamic properties and hysteresis loops in a hexagonal core-shell nanoparticle35
Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation35
Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations34
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies34
Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain32
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties32
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review31
End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach31
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) simulations31
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study31
Exploring the impact of central core modifications among several push-pull configurations to enhance nonlinear optical response30
New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach30
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease30
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation29
Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones29
Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs29
Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study27
Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus27
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 study26
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS226
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications26
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 assay26
Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: A molecular dynamic study26
Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study24
Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study24
Novel green phosphorene sheets to detect tear gas molecules - A DFT insight23
Nitrogen mustard gas molecules and α-arsenene nanosheet interaction studies – A DFT insight23
1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study23
Structure-based mimicking of hydroxylated biphenyl congeners (OHPCBs) for human transthyretin, an important enzyme of thyroid hormone system23
Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins22
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-222
Prediction of AChE-ligand affinity using the umbrella sampling simulation22
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells22
Prediction of ATP-binding sites in membrane proteins using a two-dimensional convolutional neural network21
Exploring adsorption behavior of ethylene dichloride and dibromide vapors on blue phosphorene nanosheets: A first-principles acumens20
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform20
Vienna soil organic matter modeler 2 (VSOMM2)20
Reactivity of eumelanin building blocks: A DFT study of monomers and dimers20
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties19
In silico approach for Post-SELEX DNA aptamers: A mini-review19
Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation19
The interaction nature between hollow silica-based porous ionic liquids and CO2: A DFT study19
Molecular insights into water desalination performance of pristine graphdiyne nanosheet membrane18
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 in18
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method18
Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study18
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight18
Machine learning glass transition temperature of styrenic random copolymers18
Magnetic behaviors of an antiferromagnetic/ferromagnetic bilayer in a time-dependent magnetic field18
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response18
In silico screening of antigenic B-cell derived T-cell epitopes and designing of a multi-epitope peptide vaccine for Acinetobacter nosocomialis17
Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study17
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-tempered17
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target17
Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study17
Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach17
4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors17
Molecular dynamics of the membrane interaction and localisation of prodigiosin17
Theoretical prediction of the SO2 absorption by hollow silica based porous ionic liquids17
A DFT study of fulvic acid binding with bivalent metals: Cd, Cu, Mg, Ni, Pb, Zn17
Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment17
Polyproline chains destabilize the Alzheimer’s amyloid-β protofibrils: A molecular dynamics simulation study17
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation16
FRSite: Protein drug binding site prediction based on faster R–CNN16
Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices16
Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations16
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern16
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity16
Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research16
A classification model for blood brain barrier penetration16
Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation16
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach16
Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2–P3 α-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach16
Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis15
Thermal conductivity of random polycrystalline BC3 nanosheets: A step towards realistic simulation of 2D structures15
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis15
Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations15
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 approach15
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus15
A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene15
Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation15
Interaction studies of glycine, acetate and methylamine on β-tellurene nanoribbon – A first-principles analysis15
First principles investigation on elastic, optoelectronic and thermoelectric properties of KYX (X = Ge, Sn and Pb) half-heusler compounds15
Use of the index of ideality of correlation to improve aquatic solubility model14
Deeper inside the specificity of lysozyme when degrading chitosan. A structural bioinformatics study14
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method14
Deciphering the molecular basis of the kappa opioid receptor selectivity: A Molecular Dynamics study14
Structure based pharmacophore modelling approach for the design of azaindole derivatives as DprE1 inhibitors for tuberculosis14
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 Theory14
Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory14
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-214
An in-silico evaluation of COVID-19 main protease with clinically approved drugs14
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment14
Targeting shikimate pathway: In silico analysis of phosphoenolpyruvate derivatives as inhibitors of EPSP synthase and DAHP synthase14
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration13
Elucidating the Effect of Static Electric Field on Amyloid Beta 1–42 Supramolecular Assembly13
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach13
A DFT study of Janus structure of S and Se in HfSSe layered as a promising candidate for electronic devices13
Aggregation behaviors of thermo-responsive methylcellulose in water: A molecular dynamics simulation study13
Screening of FDA approved drugs for finding potential inhibitors against Granzyme B as a potent drug-repurposing target13
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight13
Electronic structure and optical properties of TaNO: An ab initio study13
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-hexamethylcyclopentane13
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 surfaces13
Density functional theory based studies on the adsorption of rare-earth ions from hydrated nitrate salt solutions on g-C3N4 monolayer surface12
Computational insight on the binding and selectivity of target-subunit-dependent for neonicotinoid insecticides12
Predicting aqueous solubility by QSPR modeling12
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O212
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 devices12
OctSurf: Efficient hierarchical voxel-based molecular surface representation for protein-ligand affinity prediction12
Charge-based interactions of antimicrobial peptides and general drugs with lipid bilayers12
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response12
Prediction of critical properties of sulfur-containing compounds: New QSPR models12
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeE12
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study12
DNA sequence similarity analysis using image texture analysis based on first-order statistics12
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations11
A molecular electron density theory study on the [3+2] cycloaddition reaction of 5,5-dimethyl-1-pyrroline N-oxide with 2-cyclopentenone11
Electronic and transport property of two-dimensional boron phosphide sheet11
Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study11
Insight into the structural and functional analysis of the impact of missense mutation on cytochrome P450 oxidoreductase11
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web11
Experimental and numerical study of SO2 removal from a CO2/SO2 gas mixture in a Cu-BTC metal organic framework11
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 inhibitor11
Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studies11
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
Adsorption behavior of β-cyclodextrin onto gold nanoparticles11
Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations11
Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study11
Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-211
Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs11
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach10
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-210
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study10
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method10
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications10
Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis10
Machine learning – Predicting Ames mutagenicity of small molecules10
Identifying highly effective coumarin-based novel cholinesterase inhibitors by in silico and in vitro studies10
Ab-initio prediction of structure stability, electromagnetic, optical and thermoelectric behavior of orthorhombic LaXO3 (X= Cr, Mn, Fe): For device application10
Amino-carboxamide benzothiazoles as potential LSD1 hit inhibitors. Part I: Computational fragment-based drug design10
A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet10
Push-pull nitronates in the [3+2] cycloaddition with nitroethylene: Molecular Electron Density Theory study10
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field10
Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations10
Predicting novel drug candidates against Covid-19 using generative deep neural networks10
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE210
Surface wettability of various phases of titania thin films: Atomic-scale simulation studies10
Graphene-like boron carbide monolayer as an electronic and work function-type sensor for dopamine drug10
Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors10
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 study10
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors10
A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitors10
Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV–Vis studies10
Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid: A DFT study10
Effect of 3d heterometallic ions on the magnetic properties of azido-Cu(II) with isonicotinic acid coligands: A theoretical perspective10
Tuning of diphenylamine subphthalocyanine based small molecules with efficient photovoltaic parameters for organic solar cells10
Rational design, chemical synthesis and cellular evaluation of novel 1,3-diynyl derivatives of noscapine as potent tubulin binding anticancer agents9
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins9
Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data sets9
Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations9
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation9
In silico repositioning of etidronate as a potential inhibitor of the Trypanosoma cruzi enolase9
Comparison of acidity and metal ion affinity of D-Glucosamine and N-acetyl-D-glucosamine, a DFT study9
Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arrays9
A DFT investigation on electronic structure, charge density, mechanical stability and thermodynamic properties of XAl3 (X =Sc, Yb and Lu) intermetallic compounds9
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase9
Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study9
Adsorption study of lac dyes with chitosan coated on silk fibroin using molecular dynamics simulations9
A DFT-D2 study on the adsorption of phosgene derivatives and chloromethyl chloroformate on pristine and Fe4-decorated graphene9
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite9
Identification of phytocompounds as newer antiviral drugs against COVID-19 through molecular docking and simulation based study9
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network model9
In silico approach for identifying natural lead molecules against SARS-COV-29
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study8
New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties8
Docking structurally similar analogues: Dealing with the false-positive8
Tuning the optoelectronic properties of superalkali doped phosphorene8
Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook8
A molecular interaction field describing nonconventional intermolecular interactions and its application to protein–ligand interaction prediction8
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules8
Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations8
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins B, L, K, S and V8
Simulation and computer modeling of asphaltene in different solvents on oil-water interfaces using a molecular dynamic methodology8
Deciphering the structural basis for glucocorticoid resistance caused by missense mutations in the ligand binding domain of glucocorticoid receptor8
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development8
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries8
Charge controlled capture/release of CH4 on Nb2CTx MXene: A first-principles calculation8
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 study8
Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation8
The influence of Stone-Wales defects in nanographene on the performance of Na-ion batteries8
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 bau8
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 simulations8
Mechanism of phenol and p-nitrophenol adsorption on kaolinite surface in aqueous medium: A molecular dynamics study8
A molecular dynamic simulation study of anticancer agents and UiO-66 as a carrier in drug delivery systems8
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study8
Molecular dynamics study of tensile behaviour for cold and linear friction welded single crystal tungsten8
Theoretical prediction of F-doped hexagonal boron nitride: A promising strategy to enhance the capacity of adsorptive desulfurization8
Prediction of protein ubiquitination sites via multi-view features based on eXtreme gradient boosting classifier8
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study8
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study8
Chemical space and diversity of seaweed metabolite database (SWMD): A cheminformatics study7
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity7
An effective approach for tuning catalytic activity of C3N nanosheets: Chemical-doping with the Si atom7
Pharmacophore modeling of JAK1: A target infested with activity-cliffs7
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study7
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet7
On the need to introduce environmental characteristics in ab initio protein structure prediction using a coarse-grained UNRES force field7
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms7
Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives7
Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study7
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 approach7
In silico characterization of adipokinetic hormone receptor and screening for pesticide candidates against stick insect, Carausius morosus7
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex7
Carbon dioxide adsorption on a modified zeolite with sodium dodecyl sulfate surfactants: A molecular dynamics study7
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model7
The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations7
Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes7
Efficient water desalination through mono and bilayer carbon nitride nanosheet membranes: Insights from molecular dynamics simulation7
The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach7
DFT based engineering of N-heterocyclic carbenes to exacerbate its activity for SO2 fixation and storage7
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 Hung7
Evaluation of the Morse potential function coefficients for germanene by the first principles approach7
Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study7
Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study7
Divulging the various chemical reactivity of trifluoromethyl-4-vinyl-benzene as well as methyl-4-vinyl-benzene in [3+2] cycloaddition reactions7
Ultrasonic waves effect on S-shaped β-amyloids conformational dynamics by non-equilibrium molecular dynamics7
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock7
Prediction on separation factor of chiral arylhydantoin compounds and recognition mechanism between chiral stationary phase and the enantiomers7
Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF7
DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets7
Structures, binding energies and non-covalent interactions of furan clusters7