Journal of Molecular Graphics & Modelling

Article	Citations
Vienna soil organic matter modeler 2 (VSOMM2)	58
Editorial Board	53
A molecular model to study FosA enzyme inhibition	52
Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response	51
Discovery of novel isoform-selective histone deacetylases 5 and 9 inhibitors through combined ligand-based pharmacophore modeling, molecular mocking, and molecular dynamics simulations for cancer trea	48
A DFT study on the adsorption and dissociation of N-Nitrosodimethylamine on a Ni	47
Fragments quantum descriptors in classification of bio-accumulative compounds	46
Separation of the Chlorofluorocarbon (CFC) CCl2F2 from N2 in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)	45
Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions	40
Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy	39
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin	36
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	36
Hydroaminoalkylation of alkenes using transition metals complexes grafted on silica SBA15 as catalysts	35
Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study	35
PIPs from Fragaria vesca: A structural analysis of native and mutated protein	33
Effect of CNT over structural properties of SAPO-34 in MTO process: Experimental and molecular simulation studies	31
Exploring the interactions of antihistamine with retinoic acid receptor beta (RARB) by molecular dynamics simulations and genome-wide meta-analysis	31
Analysis of protein-protein interface with incorporating low-frequency molecular interactions in molecular dynamics simulation	31
Drug–drug interaction prediction based on local substructure features and their complements	30
Investigation of the stability of organic-inorganic halide perovskite thin films: Insight from experimental and simulation	29
Identification of novel compounds against Acinetobacter baumannii 3-oxoacyl-[acyl-carrier-protein] synthase I (FabB) via comprehensive structure-based computational approaches	28
The aggregation of multiple miR-29a cancer biomarkers induced by graphene quantum dots: Molecular dynamics simulations	27
Divalent ions as mediators of carbonylation in cardiac myosin binding protein C	27
Wolbachia Ferrochelatase as a potential drug target against filarial infections	26
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)	25

Effect of phosphorylation on the structural dynamics, thermal stability of human dopamine transporter: A simulation study using normal modes, molecular dynamics and Markov State Model	25
In silico design of fusion keratinocyte growth factor containing collagen-binding domain for tissue engineering application	25
In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM study	24
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation	23
Understanding the screening effect of aqueous DES on the IDPs: A molecular dynamics simulation study using amyloid23
Chemo-structural diversity of anti-obesity compound database	23
Editorial Board	23
Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives	22
Single-and double transition metal atoms anchored C2N as a high-activity catalyst for CO oxidation: A first-principles study	22
Molecular dynamics simulations shows real-time lid opening in Hsp70 chaperone	22
The investigation of ion association characteristics in lanthanum sulfate solution by the density functional theory and molecular dynamics simulations	22
Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods	21
Simulation and experimental study of fluorescence labeled polyphosphate in microthrix parvicella	20
Temperature dependent aggregation mechanism and pathway of lysozyme: By all atom and coarse grained molecular dynamics simulation	20
Theoretical insight into the regioselective formation of pyrazolo[1,4]-oxazepine and -oxazines	20
Theoretical prediction on the insertion reactions of stannylenoid H2SnLiF with CH3X and SiH3X (X = F, Cl, Br)	20
Theoretical investigation on the mechanism and kinetics of the OH•‒initiated atmospheric degradation of p-chloroaniline via OH•‒addition and hydrogen abstraction pathways	20
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution	20
Fragment databases from screened ligands for drug discovery (FDSL-DD)	20
Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17	19
PyProtModel: An easy to use GUI for comparative protein modeling	19
Density functional theory-based analyses on selective gas separation by β-PVDF-supported ionic liquid membranes	19
Water molecule-mediated selective inhibition of bacterial zinc metalloproteinases by non-hydroxamate compounds: Ab initio molecular simulations	19
Effect of the R126C mutation on the structure and function of the glucose transporter GLUT1: A molecular dynamics simulation study	18
Conformational insights into the C-terminal mutations of human rhodopsin in retinitis pigmentosa	18
Editorial Board	18
The steroid mometasone alters protein containing lung surfactant monolayers in a concentration-dependent manner	18
Editorial Board	18
Investigation of the structural and dynamical properties of human uncoupling protein 2 through molecular dynamics simulations	18
Structural anomalies in a published NMR-derived structure of IRAK-M	18
The effect of loading methods on the microstructural evolution and degree of strain localization in Cu50Zr50 metallic glass composite nanowires: A molecular dynamics simulation study	17
Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification	17
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase	17
Immunoinformatic approach for multi-epitope vaccine design against Staphylococcus aureus based on hemolysin proteins	17
Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals	16
On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: Insights from molecular dynamics simulations	16
Molecular dynamics investigation of DNA fragments bound to the anti-HIV protein SAMHD1 reveals alterations in allosteric communications	16
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex	16
Study on molecular mechanisms of destabilizing Aβ(1–42) protofibrils by licochalcone A and licochalcone B using molecular dynamics simulations	16
Boosting the performance of molecular property prediction via graph–text alignment and multi-granularity representation enhancement	16
Investigation of Cyc1 protein structure stability after H53I mutation using computational approaches to improve redox potential	16
Quinoxaline based unfused non-fullerene acceptor molecules with PTB7-Th donor polymer for high performance organic solar cell applications	16
Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptor	16
Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites	15
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters	15
Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study	15
Understanding the mechanism of HIV-1 protease inhibition by monoclonal antibodies	15
Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2	15
Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study	15
Effect of Al modification on the adsorption of As2O3 on the CaSiO3(001) surface: A DFT study	15

Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties	15
Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study	14
Multiple machine learning models combined with virtual screening and molecular docking to identify selective human ALDH1A1 inhibitors	14
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	14
In-depth analysis of the interactions of various aryl hydrocarbon receptor ligands from a computational perspective	14
Tuning the optoelectronic properties of superalkali doped phosphorene	14
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals	14
Alemtuzumab scFv fragments and CD52 interaction study through molecular dynamics simulation and binding free energy	14
Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials	14
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery	14
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response?	14
Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web	14
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential	14
Machine learning glass transition temperature of styrenic random copolymers	13
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications	13
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides	13
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB)	13
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study	13
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites	13
QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5’ Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum	13
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran	13
Interaction of Cun, Agn and Aun (n = 1–4) nanoparticles with ChCl:Urea deep eutectic solvent	12
An exact and vigorous kinetic Monte Carlo simulation to determine the properties of bimodal HDPE synthesized with a dual-site metallocene catalyst	12
First-principles, machine learning and symbolic regression modelling for organic molecule adsorption on two-dimensional CaO surface	12
Torsional buckling analysis of MWCNTs considering quantum effects of fine scaling based on DFT and molecular mechanics method	12
DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes	12
Investigation of substituent effect on O–C bond dissociation enthalpy of methoxy group in meta- and para-substituted anisoles	12
Editorial Board	12
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight	12
End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency	12
Theoretical insights on the development of a 55–77 graphene sheet by embedding Agn=1-4 and Pdn=1-4 metal nanoclusters for efficient CO2 capture	12
In silico approach for identifying natural lead molecules against SARS-COV-2	12
First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects	12
A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters	12
From molecular dynamics to quantum mechanics of misfolded proteins and amyloid-like macroaggregates applied to neurodegenerative diseases	12
Evaluation of inhibition effect and interaction mechanism of antiviral drugs on main protease of novel coronavirus: Molecular docking and molecular dynamics studies	11
Investigation of the elastic constants of perfect and imperfect carbon nanocones using an adequate nonlinear atomic finite element model	11
The regulation of the withstand voltage performance of ZnO/GaN vertical heterostructures using external electric field and vacancy defects	11
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach	11
Molecular dynamics simulation for membrane separation and porous materials: A current state of art review	11
Conformational exploration of RbgA using molecular dynamics: Possible implications in ribosome maturation and GTPase activity in different nucleotide bound states	11
Dy-SheHeRASADe: A representation of the β sheet dynamics through sur	11
Exploring the peri- and stereo- selectivities of the cycloaddition reaction of 2-(2- dimethylaminovinyl)-1-benzopyran-4-one with N-phenylmaleimide (NPM) and dimethylacetylenedicarboxylate (DMAD) - A D	11
A bibliometric analysis of the Journal of Molecular Graphics and Modelling: An update	11
EDC-DTI: An end-to-end deep collaborative learning model based on multiple information for drug-target interactions prediction	11
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties	11
Molecular insights into the performance of promoters for carbon dioxide hydrate	11
Design and synthesis of novel caffeic acid phenethyl ester (CAPE) derivatives and their biological activity studies in glioblastoma multiforme (GBM) cancer cell lines	11
Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methods	11
Assessing protein homology models with docking reproducibility	11
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters	11
Adsorption of sulfur on Au(111) surface: An extremely stable configuration	11
Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and bindin	10
Achieving controllable multifunctionality through layer sliding	10
High regioselectivity in the amination reaction of isoquinolinequinone derivatives using conceptual DFT and NCI analysis	10
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach	10
Machine learning and deep learning enabled fuel sooting tendency prediction from molecular structure	10
Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution reaction: DFT and machine learning studies	10
Efficient side-chain engineering of thieno-imidazole salt-based molecule to boost the optoelectronic attributes of organic solar cells: A DFT approach	10
Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach	10
In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study	10
Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations	10
A comprehensive tool for accurate identification of methyl-Glutamine sites	10
Systematic DFT studies of CO-Tolerance and CO oxidation on Cu-doped Ni surfaces	10
Investigation on electrochemical performance of striped, β12 and χ3 Borophene as anode materials for lithium-ion batteries	10
A computational study of CuCrX2 (X = S, Se, Te) for intermediate band solar cell: Conceptual density functional theory approach	10
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	10
First principles study on electronic properties and oxygen evolution mechanism of 2D bimetallic N-doped graphene	10
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet	10
Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)	9
Corrigendum to “Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides” [J. Mol. Graph. Model. 129 (June 2024),	9
Molecular dynamics simulations of hydrogen-bonded network structures of polybenzoxazines in the gas phase and aqueous solution	9
Potential application of novel AL	9
Molecular dynamics-derived pharmacophores of Schistosoma glutathione transferase in complex with bromosulfophthalein: Screening and analysis of potential inhibitors	9
Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations	9
Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies	9
Boron nitride nanoslits for water desalination via forward osmosis: A molecular dynamics study	9
Discovery of Novel Microsomal Prostaglandin E2 Synthase 1 (mPGES-1) Inhibitors by a Structurally Inspired Virtual Screening Study	9
Effect of the bare and functionalized single-wall carbon nanotubes on inhibition of asphaltene molecules aggregation: A molecular dynamic simulation	9
Effect of electronegative atoms onπ–9

Design new organic material based on triphenylamine (TPA) with D-π-A-π-D structure used as an electron donor for organic solar cells: A DFT approach	9
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte	9
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach	9
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target	9
Recent progress on the synthesis, properties and applications of antimonene - A mini-review	9
Molecular dynamics study at N2/H2O-rGO interfaces for nitrogen reduction reaction	8
First-principles study of LiFePO4 modified by graphene and defective graphene oxide	8
Coarse-grained potential for hydrogen bond interactions	8
Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water	8
New task-specific ionic liquids based on phenyl diazenyl methyl pyridinium cation: Energetic, electronic and optical properties exploration based on DFT calculations	8
Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations	8
Network analysis of the autophagy biochemical network in relation to various autophagy-targeted proteins found among SARS-CoV-2 variants of concern	8
Computational modelling and optimization studies of electropentamer for molecular imprinting of DJ-1	8
Editorial Board	8
Advanced simulations and screening to repurposing a 3C protease inhibitor against the rupintrivir-resistant human norovirus-induced gastroenteritis	8
Exploring structural requirements of HDAC10 inhibitors through comparative machine learning approaches	8
Theoretical studies on the reaction mechanisms of the oxidation of tetramethylethylene using MO3Cl (M=Mn, Tc and Re)	8
Butadiyne-linked porphyrin nanoring as a highly selective O2 gas sensor: A fast response hybrid sensor	8
Molecular insights into the selective binding mechanism targeting parallel human telomeric G-quadruplex	8
Topological structures of DNA octahedrons determined by the number of ssDNA strands	8
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation	8
Highlighting the hygroscopic capacities of apiogalacturonans	8
Unravelling pH/pKa influence on pH-responsive drug carriers: Insights from ibuprofen-silica interactions and comparative analysis with carbon nanotubes, sulfasalazine, and alendronate	8
Inspection of in-house designed novel thiochromone amino-acid conjugate derivatives as Lm-NMT inhibitor – An in-silico analysis	8
Molecular dynamics simulation of ssDNA and cationic polythiophene	8
In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics	8
Theoretical investigations of free energy of binding and chiral recognition studies of (R)- and (S)-Noradrenaline towards β-cyclodextrin	8
Strain controlled fatigue response of large-scale perfect and defect nickel nanowires: A molecular dynamics study	7
Solving the α-helix correspondence problem at medium-resolution Cryo-EM maps through modeling and 3D matching	7
Editorial Board	7
Structure and size-dependent vibrational and thermal properties of Ni clusters: A systematic ab initio approach	7
Atomistic simulation of temperature and defects effects on mechanical properties of selected single and bicrystalline geomaterials	7
HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics	7
A molecular electron density theory study on the Chichibabin reaction: The origin of regioselectivity	7
Catalysis of the Nitroso–Diels–Alder cycloaddition reaction between CH	7
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method	7
Exploring the mechanism of the PTP1B inhibitors by molecular dynamics and experimental study	7
Strained thiacyclophanes: Reducing properties and gauge of transannular interactions	7
Identification of potent Antigen 85C inhibitors of Mycobacterium tuberculosis via in-house lichen library and binding free energy studies Part-II	7
Structural dynamics of moonlighting intrinsically disordered proteins - A black box in multiple sclerosis	7
Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbon-doping	7
Insight into pyrolysis mechanism of 1,2-propylene glycol: Based on density functional theory and wavefunction analysis	7
Editorial Board	7
The origins of the Journal	7
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane	7
Effect of glycerol on free DNA: A molecular dynamics simulation study	7
JAK inhibitors in immune-mediated rheumatic diseases: From a molecular perspective to clinical studies	7
Molecular modeling of [VO(L1–4)(R)] complexes (R = bipyridine, phenanthroline): DFT study of antioxidant activity, DNA binding and evaluation of electron-donating and -withdrawing substituent groups	7
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation	7
Exploring the mechanism of the potent allosteric inhibitor compound2 on SHP2 WT and SHP2F285S by molecular dynamics study	7
Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study	7
Revisiting the birth of NaCl crystals using molecular dynamics simulation	7
Elucidating the binding mechanism of LPA species and analogs in an LPA4 receptor homology model	7
Tuning the catalytic activity of Ag7Au6 cluster for oxygen reduction reaction via support interactions	7
The binding affinity of human pediatric respiratory syncytial virus Phosphoprotein's C-terminal tail to nucleocapsid can be improved by a rationally designed halogen-bonded system	7
Exploring the metal-free catalytic reduction of CO2 to methanol with saturated adamantane scaffolds of phosphine-borane frustrated Lewis pair: A DFT study	7
Identification of potent inhibitors against chorismate synthase of Toxoplasma gondii using molecular dynamics simulations	7
The influence of the hydrogen-bond network on the structure and dynamics of the RAPRKKG heptapeptide and its mutants	7
Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy	7
Graph convolutional neural network applied to the prediction of normal boiling point	6
Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation	6
Computational screening of metalloporphyrin-based drug carriers for antitumor drug 5-fluorouracil	6
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2	6
Mechanism of reactivation of the peroxidase catalytic activity of human cyclooxygenases by reducing cosubstrate quercetin	6
Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonist	6
Molecular dynamics simulation of the interaction of a raspberry polygalacturonase (RiPG) with a PG inhibiting protein (RiPGIP) isolated from ripening raspberry (Rubus idaeus cv. Heritage) fruit as a m	6
Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data	6
Fracture fingerprint of polycrystalline C3N nanosheets: Theoretical basis	6
Effect of water addition on caprylic acid: Quaternary ammonium salts (QAS) deep eutectic solvents: Characterization of their structural and dynamical properties	6
Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development	6
Influence of dexamethasone on the interaction between glucocorticoid receptor and SOX9: A molecular dynamics study	6
A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries	6
Valence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules	6
A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution	6
Potential inhibitors for peroxiredoxin 6 of W. bancrofti: A combined study of modelling, structure-based drug design and MD simulation	6
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell	6
Influence of interface structure in redox and optical properties of thio and seleno-Ureidopeptide functionalized bimetallic gold nanocluster: DFT study	6
Understanding of the stability of acyclic nitronic acids in the light of molecular electron density theory	6
Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field	6
Structure-based study of immune receptors as eligible binding targets of coronavirus SARS-CoV-2 spike protein	6
Competitive adsorption characteristics of gasoline evaporated VOCs in microporous activated carbon by molecular simulation	6
Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study	6
In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor	6
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation	6
Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study	6
Surface-based protein domains retrieval methods from a SHREC2021 challenge	6
Structural insights into the catalytic mechanism of granzyme B upon substrate and inhibitor binding	6
Modeling protein association from homogeneous to mixed environments: A reaction-diffusion dynamics approach	6
Editorial Board	6
A DFT study on the probability of using the heteroatom decorated graphitic carbonitride (g-C3N4) species for delivering of three novel Multiple sclerosis drugs	6
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields	6
Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water	6
Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study	6
Structures of DMSO clusters and quantum cluster equilibrium (QCE)	6
Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency	6