OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Computational Biophysics and Chemistry is 3. 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 2020-11-01 to 2024-11-01.)

Article	Citations
Efficient Cu Decorated Inorganic B₁₂P₁₂Nanoclusters for Sensing Toxic COCl₂Gas: A Detailed DFT Study	39
DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC₂NNT (5,5), and BC₂NNT (7,0)	39
Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases	38
Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis	37
Thermodynamics and Heat Transfer Analysis of Magnetized Casson Hybrid Nanofluid Flow via a Riga Plate with Thermal Radiation	35
Synthesis of New Hydrazones Using a Biodegradable Catalyst, Their Biological Evaluations and Molecular Modeling Studies (Part-II)	34
Designing of Inorganic Al₁₂N₁₂ Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials	28
The Role of Quadratic-Linearly Radiating Heat Source with Carreau Nanofluid and Exponential Space-Dependent Past a Cone and a Wedge: A Medical Engineering Application and Renewable Energy	22
Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities	22
Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials	20
Modeling of Mg₁₂O₁₁–X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C₃H₆N₆)	18
Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI) Based Donor Materials for Small Molecule Organic Solar Cells	17
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	17
Virtual Screening of Citrus Flavonoid Tangeretin: A Promising Pharmacological Tool for the Treatment and Prevention of Zika fever and COVID-19	15
Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases	13
New Phenoxazine-Based Organic Dyes with Various Acceptors for Dye-Sensitized Solar Cells: Synthesis, Characterization, DSSCs Fabrications and DFT Study	12
A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules	12
Stratified Bioconvective Jet Flow of Williamson Nanofluid in Porous Medium in the Presence of Arrhenius Activation Energy	11
Molecular Docking andin silicoEvaluation of Phytochemicals of Bioactive Methanolic Extract ofIpomoea mauritianaJacq. as Anti-Bacterial Agents	11
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	11
Derivatives of 2-Methyl Tetrahydrofuran-n-Carboxylic Acids Inhibiting Novel HA3 Subtype of Influenza A Virus Hemagglutinin	10
A DFT Study of Graphitic Carbon Nitride as Drug Delivery Carrier for Flutamide (Anticancer Drug)	9
Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study	9
An Approach Towards Low Energy Loss by End-capped Modification of A2–D–A1–D–A2-type Molecules for Tuning the Photovoltaic Properties of Organic Solar Cells	9
Numerical Investigation of Irreversibility in Bioconvective Flow of Sisko Nanofluid with Arrhenius Energy	9

Acetylenic Sulfones and Acetylenic Sulfonamide Analogs: A Novel and Preferable Antimicrobial Drugs Based on Computational Strategies	9
Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))	9
Identification of Halogen-Based Derivatives as Potent Inhibitors of Estrogen Receptor Alpha of Breast Cancer: An In-Silico Investigation	8
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	8
Computing Protein pKas Using the TABI Poisson–Boltzmann Solver	8
Prevention of SARS-CoV-2 Proliferation with a Novel and Potent Main Protease Inhibitor by Docking, ADMET, MM-PBSA, and Molecular Dynamics Simulation	8
The Electrostatic Features of Dengue Virus Capsid Assembly	8
Insighting the Therapeutic Potential of Fifty (50) Shogaol Derivatives Against M^proof SARS-CoV-2	8
Blockage of the Monoamine Oxidase by a Natural Compound to Overcome Parkinson’s Disease via Computational Biology	7
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	7
Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskites Solar cells	7
Structure, Spectroscopic Investigation, Molecular Docking andIn vitroCytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug	7
Electroosmosis Augmented MHD Third-Grade Fluid with Slip and Variable Properties: An Application for Blood Flow in Arteries	7
Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions	6
AnIn-SilicoApproach to Evaluate the Inhibitory Potency of Selected Hydroxamic Acid Derivatives on Zinc-Dependent Histone Deacetylase Enzyme	6
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	6
Identification of Novel 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors by an Integrated Method of Pharmacophore Virtual Screening, Docking, QSAR and ADMET Analyses	6
Virtual Screening for the Identification of Potential Candidate Molecules Against Envelope (E) and Membrane (M) Proteins of SARS-CoV-2	6
Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches	6
Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol	6
Neighborhood Path Complex for the Quantitative Analysis of the Structure and Stability of Carboranes	6
The Target Determination and the Mechanism of Action of Chiral-Antimalarial Drugs: A Docking Approach	6
Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer	5
New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study	5
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)₂] Metal Organic Framework and Congo Red Dye Application	5
Theoretical Investigation of Excited-State Intramolecular Double-Proton Transfer Mechanism of Substituent Modified 1, 3-Bis (2-Pyridylimino)-4,7-Dihydroxyisoindole in Dichloromethane Solution	5
Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications	5
In Silico Studies of (Z)-3-(2-Chloro-4-Nitrophenyl)-5-(4-Nitrobenzylidene)-2-Thioxothiazolidin-4-One Derivatives as PPAR-γ Agonist: Design, Molecular Docking, MM-GBSA Assay, Toxicity Prediction	5
A Comprehensive Analysis of Human CYP3A4 Crystal Structures as a Potential Tool for Molecular Docking-Based Site of Metabolism and Enzyme Inhibition Studies	5
Adsorption Conformation of Comb-Shaped Polycarboxylate Ethers on Ettringite (100) Surface: An Atomic Scales Simulation	5
Computational Analysis and Molecular Design of Aromatic Stacking System Between Human ARTD2 Catalytic Domain and its Small-Molecule Inhibitors and Peptidic Ligands	4
Virtual Screening of Natural Curcumins and Related Compounds Against SARS-CoV-2	4
Entropy Generation Analysis on MHD Ag+Cu/Blood Tangent Hyperbolic Hybrid Nanofluid Flow Over a Porous Plate	4
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico	4
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	4
Solvent-Dependent Spectral Properties in Diverse Solvents, Light Harvesting and Antiviral Properties of Mono-Azo Dye (Direct Yellow-27): A Combined Experimental and Theoretical Study	4
Computational Analysis of Mixed Convection in a Blood-Based Hybrid Nanoliquid under Boussinesq Approximation in a Transient Regime	4
Newly Identified COVID-19 Drug Candidates Based on Computational Strategies	4
Recent Development and Applications of the ABEEM/MM Polarizable Force Field	4
Antifibromyalgic Activity of Phytomolecule Niranthin: In-Vivo Analysis, Molecular Docking, Dynamics and DFT	4
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	4
Impact of Electronic Polarization on Preformed, β-Strand Rich Homogenous and Heterogeneous Amyloid Oligomers	4
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications	4
A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely	4
Identification of Marine Fungi-Based Antiviral Agents as Potential Inhibitors of SARS-CoV-2 by Molecular Docking, ADMET and Molecular Dynamic Study	4
Computational Design of a Potential Therapeutic Peptide Against Spike Protein of SARS-CoV-2	4
Computational Screening of Styryl Lactone Compounds Isolated from Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus	4
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	4
Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods	4
In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli	3

In Silico Approaches to Reveal Structural Insights, Stability and Catalysis of Bacillus-Derived α-Amylases Prior to Advance Lab Experiments	3
Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight	3
In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	3
Elucidation of Conformational Dynamics of MDM2 and Alterations Induced Upon Inhibitor Binding Using Elastic Network Simulations and Molecular Docking	3
Molecular Modeling Approach of Serine Protease NS3-4A Genotype 3a as a Potential Drug Target of Hepatitis C Virus: Homology Modeling and Virtual Screening Study	3
Targeting the SARS-CoV-2 Main Protease: In Silico Study Contributed to Exploring Potential Natural Compounds as Candidate Inhibitors	3
In Silico Approaches for Novel Drug Discovery Against Coronavirus by Employing the Hybrid Molecular Technique: A Review	3
Identification of Hotspot Residues in Binding of SARS-CoV-2 Spike and Human ACE2 Proteins	3
Conformational Flexibilities and Solvation Properties of Insulin in Aromatic Amino Acid Solutions: A Molecular Dynamics Study Using CHARMM Drude Polarizable Model	3
Structural Insights into the Interactions of Belumosudil with Rho-Associated Coiled-Coil Containing Protein Kinases 1 and 2 Based on Molecular Docking, Molecular Dynamics Simulations, and Free Energy	3
Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs	3
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	3
Molecular Docking Analysis of the Phytochemicals from Tinospora Cordifolia as Potential Inhibitor Against Multi Targeted SARS-CoV-2 & Cytokine Storm	3
Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces	3
Computational Investigation on Natural Quinazoline Alkaloids as Potential Inhibitors of the Main Protease (Mpro) of SARS-CoV-2	3