OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Computational Biophysics and Chemistry is 4. 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 2020-04-01 to 2024-04-01.)

Article	Citations
Balanced QSAR and Molecular Modeling to Identify Structural Requirements of Imidazopyridine Analogues as Anti-infective Agents Against Trypanosomiases	37
DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC₂NNT (5,5), and BC₂NNT (7,0)	36
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	35
Efficient Cu Decorated Inorganic B₁₂P₁₂Nanoclusters for Sensing Toxic COCl₂Gas: A Detailed DFT Study	35
Synthesis of New Hydrazones Using a Biodegradable Catalyst, Their Biological Evaluations and Molecular Modeling Studies (Part-II)	27
An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study	27
Designing of Inorganic Al₁₂N₁₂ Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials	26
Thermodynamics and Heat Transfer Analysis of Magnetized Casson Hybrid Nanofluid Flow via a Riga Plate with Thermal Radiation	22
Schiff Bases from α-ionone with Adenine, Cytosine, and l-leucine Biomolecules: Synthesis, Structural Features, Electronic Structure, and Medicinal Activities	19
Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials	19
Modeling of Mg₁₂O₁₁–X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C₃H₆N₆)	17
Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI) Based Donor Materials for Small Molecule Organic Solar Cells	16
Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database	16
Virtual Screening of Citrus Flavonoid Tangeretin: A Promising Pharmacological Tool for the Treatment and Prevention of Zika fever and COVID-19	13
A Systematic and Comparative Analysis of Four Major Classes of DFT Functionals to Compute Linear and Nonlinear Optical Properties of Benchmark Molecules	11
Characterizing the Water Wire in the Gramicidin Channel Found by Monte Carlo Sampling Using Continuum Electrostatics and in Molecular Dynamics Trajectories with Conventional or Polarizable Force Field	11
Molecular Docking andin silicoEvaluation of Phytochemicals of Bioactive Methanolic Extract ofIpomoea mauritianaJacq. as Anti-Bacterial Agents	11
New Phenoxazine-Based Organic Dyes with Various Acceptors for Dye-Sensitized Solar Cells: Synthesis, Characterization, DSSCs Fabrications and DFT Study	10
Entropy Generation Analysis in Blood-Gold Casson Nanofluid Through Horizontal Wavy Channel with Velocity and Thermal Slips: Applications in Skin Diseases	10
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
Derivatives of 2-Methyl Tetrahydrofuran-n-Carboxylic Acids Inhibiting Novel HA3 Subtype of Influenza A Virus Hemagglutinin	9
Prevention of SARS-CoV-2 Proliferation with a Novel and Potent Main Protease Inhibitor by Docking, ADMET, MM-PBSA, and Molecular Dynamics Simulation	8
Computing Protein pKas Using the TABI Poisson–Boltzmann Solver	8
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	8
Stratified Bioconvective Jet Flow of Williamson Nanofluid in Porous Medium in the Presence of Arrhenius Activation Energy	7

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	7
Accurate Modeling of RNA Hairpins Through the Explicit Treatment of Electronic Polarizability with the Classical Drude Oscillator Force Field	7
A DFT Study of Graphitic Carbon Nitride as Drug Delivery Carrier for Flutamide (Anticancer Drug)	7
Acetylenic Sulfones and Acetylenic Sulfonamide Analogs: A Novel and Preferable Antimicrobial Drugs Based on Computational Strategies	7
Blockage of the Monoamine Oxidase by a Natural Compound to Overcome Parkinson’s Disease via Computational Biology	7
The Electrostatic Features of Dengue Virus Capsid Assembly	7
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	6
Identification of Halogen-Based Derivatives as Potent Inhibitors of Estrogen Receptor Alpha of Breast Cancer: An In-Silico Investigation	6
AnIn-SilicoApproach to Evaluate the Inhibitory Potency of Selected Hydroxamic Acid Derivatives on Zinc-Dependent Histone Deacetylase Enzyme	6
The Target Determination and the Mechanism of Action of Chiral-Antimalarial Drugs: A Docking Approach	6
Titration of Adenine in a GA Mismatch with Grand Canonical Simulations	6
Geographical, Molecular, and Computational Analysis of Migraine-Causing Genes	6
A Comprehensive Analysis of Human CYP3A4 Crystal Structures as a Potential Tool for Molecular Docking-Based Site of Metabolism and Enzyme Inhibition Studies	5
Numerical Investigation of Irreversibility in Bioconvective Flow of Sisko Nanofluid with Arrhenius Energy	5
Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway	5
Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions	5
Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study	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
Structure, Spectroscopic Investigation, Molecular Docking and In vitro Cytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug	5
New Antimicrobial Nitro Heteroaryl-1,3,4-Thiadiazole Derivatives Containing Piperazinyl Benzonitrile Moiety: Synthesis and in silico Study	5
Virtual Screening for the Identification of Potential Candidate Molecules Against Envelope (E) and Membrane (M) Proteins of SARS-CoV-2	5
Computational Studies of 3D-QSAR on a Highly Active Series of Naturally Occurring Nonnucleoside Inhibitors of HIV-1 RT (NNRTI)	4
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	4
pH-Dependent Interactions of Apolipophorin-III with a Lipid Disk	4
Development of Highly Viscous Multiphase Fluid Flows: Towards an Approximate Analysis	4
Electroosmosis Augmented MHD Third-Grade Fluid with Slip and Variable Properties: An Application for Blood Flow in Arteries	4
A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely	4
Newly Identified COVID-19 Drug Candidates Based on Computational Strategies	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
Adsorption Conformation of Comb-Shaped Polycarboxylate Ethers on Ettringite (100) Surface: An Atomic Scales Simulation	4
Insighting the Therapeutic Potential of Fifty (50) Shogaol Derivatives Against M^proof SARS-CoV-2	4
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
Recent Development and Applications of the ABEEM/MM Polarizable Force Field	4
Extensive Study of DFT-Quantum Calculations Based QSAR Modeling of Fused 1,2,4-Triazine Derivatives Revealed Potent CYP1A1 Inhibitors	4
Computational Screening of Styryl Lactone Compounds Isolated from Goniothalamus Species to Identify Potential Inhibitors for Dengue Virus	4