Journal of Computational Biophysics and Chemistry

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
Molecular Docking andin silicoEvaluation of Phytochemicals of Bioactive Methanolic Extract ofIpomoea mauritianaJacq. as Anti-Bacterial Agents	11
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
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
Derivatives of 2-Methyl Tetrahydrofuran-n-Carboxylic Acids Inhibiting Novel HA3 Subtype of Influenza A Virus Hemagglutinin	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
Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells	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
Computing Protein pKas Using the TABI Poisson–Boltzmann Solver	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
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
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
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
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 Mproof 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
Computational Analysis of Mixed Convection in a Blood-Based Hybrid Nanoliquid under Boussinesq Approximation in a Transient Regime	3
Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskites Solar cells	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
Targeting the SARS-CoV-2 Main Protease: In Silico Study Contributed to Exploring Potential Natural Compounds as Candidate Inhibitors	3
Impact of Electronic Polarization on Preformed, β-Strand Rich Homogenous and Heterogeneous Amyloid Oligomers	3
Assessment of Melia azedarach Plant Extracts Activity Against Hypothetical Protein of Mycobacterium tuberculosis via GC-MS Analysis and In Silico Approaches	3
Inhibition of Insulin Amyloid Fibrillation by Salvianolic Acids and Calix[n]arenes: Molecular Docking Insight	3
Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces	3
Elucidation of Conformational Dynamics of MDM2 and Alterations Induced Upon Inhibitor Binding Using Elastic Network Simulations and Molecular Docking	3
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
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
Seven Compounds from Turmeric Essential Oil Inhibit Three Key Proteins Involved in SARS-CoV-2 Cell Entry and Replication in silico	3
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	3

In silico High-Throughput Screening of ZINC Database of Natural Compounds to Identify Novel Histone Deacetylase Inhibitors	3
Identification of Novel 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors by an Integrated Method of Pharmacophore Virtual Screening, Docking, QSAR and ADMET Analyses	3
Conformational Flexibilities and Solvation Properties of Insulin in Aromatic Amino Acid Solutions: A Molecular Dynamics Study Using CHARMM Drude Polarizable Model	3
Computational Investigation on Natural Quinazoline Alkaloids as Potential Inhibitors of the Main Protease (Mpro) of SARS-CoV-2	3
In Silico Approaches for Novel Drug Discovery Against Coronavirus by Employing the Hybrid Molecular Technique: A Review	3
In Silico Approaches to Reveal Structural Insights, Stability and Catalysis of Bacillus-Derived α-Amylases Prior to Advance Lab Experiments	3
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	3
MembIT – A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations	2
In SilicoIdentification of Triclosan Derivatives as Potential Inhibitors of MutantMycobacterium tuberculosisInhA	2
In Silicostudy of Rosmarinic Acid Derivatives as Novel Insulin Fibril Inhibitors	2
Assessments of Variational Autoencoder in Protein Conformation Exploration	2
An End-to-End Deep Learning Pipeline for Assigning Secondary Structure in Proteins	2
Computational Study on D-π-A-Based Metal-Free Donor-Tuned Molecules for Efficient Organic Dye-Sensitized Solar Cells	2
High-OrderAb InitioValence Force Field with Chemical Pattern-Based Parameter Assignment	2
In Silico Screening for Novel Tyrosine Kinase Inhibitors with Oxindole Scaffold as Anti-Cancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies	2
Virtual Screening of PotentialIn SilicoHits for the Prevention of Neuroinflammation: Arylalkanoic Acid Derivatives of NSAIDs as Selective Dual Inhibitors of Microsomal Prostaglandin E Synthase-	2
Neighborhood Path Complex for the Quantitative Analysis of the Structure and Stability of Carboranes	2
Simulative Analysis of a Family of DNA Tetrahedrons Produced by Changing the Twisting Number of Each Double Helix	2
Editorial: Special Issue on Computational Chemistry Methods to Predict pKa’s of Ionizable Groups in Proteins, RNAs, DNAs and Small Molecules	2
Virtual Screening and Molecular Docking Analysis of Degradation Products of Curcumin as Inhibitors of EGFR	2
PKAD-2: New Entries and Expansion of Functionalities of the Database of Experimentally Measured pKa’s of Proteins	2
Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications	2
Quantum-Chemical ab initio Study of Side Chain pKa of Linear and Cyclic Lysine Dipeptides	2
Expansion and Additional Validation of PKA17: A Fast Real-Time and Web-Based pKa Predictor	2
Identification of Hotspot Residues in Binding of SARS-CoV-2 Spike and Human ACE2 Proteins	2
Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications	2
Molecular Dynamics Simulation of Privileged Biflavonoids as SARS-CoV2 3CLpro Targeting Agents	2
Elucidation of Ligand/Protein Interactions between BCR-ABL Tyrosine Kinase and Some Commercial Anticancer Drugs Via DFT Methods	2
BuDb: A Curated Drug Discovery Database for Buruli Ulcer	2
SeBPPI: A Sequence-Based Protein–Protein Binding Predictor	2
Computational Analysis and Rational Design of N-Substituting Perturbation on the Affinity and Specificity of Pediatric Fyn SH3–Peptoid Interaction	2
Molecular Docking Analysis of the Phytochemicals from Tinospora Cordifolia as Potential Inhibitor Against Multi Targeted SARS-CoV-2 & Cytokine Storm	2
Development of Pyrazole Harbouring Novel Leads Against β-Amyloid Protein Fibrillation by in silico Drug Design	2
Computational Investigation of the Antioxidant Activity of Dihydroxybenzoic Acids in Aqueous and Lipid Media	1
Identification of Novel Mutant (R132H) Isocitrate Dehydrogenase 1 Inhibitors for Glioma Therapy	1
A DFT Study on the Impact of Saturated and Conjugated Side Chains on the Optoelectronic Performance of Y-series Nonfullerene Acceptors	1
Computational Screening of D-π-A Structured with Acceptor-Tuned Metal-Free Organic Dye Molecules for DSSCs	1
Towards More Biology-Oriented Papers: Name Change of the Journal of Theoretical and Computational Chemistry to Journal of Computational Biophysics and Chemistry	1
Identification of Potent ABL Inhibitors from Coumestrol: An Integrative In Silico Approach	1
Hydrocarbon Stapling-Improved Coupled Folding-Upon-Binding of Peptide-Mediated Interaction between the Nucleocapsid and Phosphoprotein of Human Orthopneumovirus	1
Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study	1
Quantum Chemical and Experimental Insight into Structure, Physicochemical Properties and Dissolving Behavior of Deep Eutectic Solvents	1
Revealing the Potency of Natural Compounds as Dual Kinase Blockers by Structure-Based Modeling and Extensive MD Simulation Strategy	1
Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor	1
Metallophthalocyanines for PDT Applications: A DFT Study	1
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications	1
Design, Molecular Docking Studies and ADMET Prediction of Chalcones of Indole-Benzenesulfonyl Derivatives as Thioredoxin Inhibitor for Anticancer Activity	1
Adenine Quadruplexes Show Surprising Stability: Potential Implications for SARS-CoV-2	1
Electronic Structure and Adsorption Behavior of Non-Metallic Atoms and Aluminum Atoms on the Surface of Graphene: DFT Theoretical Calculation	1
Study of Kerosene–Gold–DNA Nanoparticles in a Magnetized Radiative Poiseuille Flow with Thermo-Diffusion Impact	1
Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction	1
In SilicoIdentification of Antifungal Compounds as Mutant DHFRase Inhibitors: Structure-Based Approach, Molecular Dynamics Simulation and Structural Integrity Analysis	1
New Insight Into Catalytic Mechanism of Glucose-6-Phosphate Dehydrogenase Enzyme: A DFT Study	1
The Design of Temperature and pH-Responsive Drug Delivery System Based on Cellulose and Aminated Cellulose by Computational and Experimental Methods	1
Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library	1
Exploration of Binding Interaction of β-1,3-D-Glucan and Patulin by Molecular Dynamics Simulation Study	1
Persistent Topological Laplacian Analysis of SARS-CoV-2 Variants	1
Polarizability of Pyruvate Anion in Small Water Clusters	1
Density Functional Theory Computation of the Electronic, Elastic, Phonon, X-ray Spectroscopy, and the Optoelectronic Properties of CsXI3(X: Si, Ge, Sn) Halide Perovskite Materials	1
Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application	1
Anti-Tuberculous Drug Copper Pyrazinamide: Synthesis, Characterization, Theoretical DFT, Bioactivity and Toxicity Studies in the Liver	1
Computational Discovery of SARS-CoV-2 NSP 16 Drug Candidates Based on Pharmacophore Modeling and Molecular Dynamics Simulation	1
Computational Study on D-π-A-Based Electron Donating and Withdrawing Effect of Metal-Free Organic Dye Sensitizers for Efficient Dye-Sensitized Solar Cells	1
Targeting Epigenetic Regulators Using Machine Learning: Potential Sirtuin 2 Inhibitors	1
In-silicoPharmacokinetic and Affinity Studies of Piperazine/Morpholine Substituted Quinolines in Complex with GAK as Promising Anti-HCV Agent	1
Unsteady MHD Flow of Casson Fluid Past Vertical Surface Using Laplace Transform Solution	1
High Activity and Easily Hydrolyzable Sulfonylurea Inhibitor Design Based on Density Functional Theory Calculations	1
Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis	1
Exploration of Newtonian Heating, Viscous Dissipation Effects on MHD Mixed Convection Flow of Williamson Fluid Against Radially Stretched Penetrable Wedge: A Numerical Study	1
Molecular Docking Study of Antibiotics, Anti-Inflammatory Drugs and [Eu(TTA)3⋅AMX] Complex as COVID-19 Biomarker through Interaction of Its Main Protease (Mpro)	1
Usnic Acid as a Potential Free Radical Scavenger and its Inhibitory Activity Toward SARS-CoV-2 Proteins	1
IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing	1
Strengthening Semaglutide-GLP-1R Binding Affinity via a Val27-Arg28 Exchange in the Peptide Backbone of Semaglutide: A Computational Structural Approach	1
Statistical Method of Deducting Activation Energies for the Steam Methane Reforming Reactions	1
Molecular Interaction Analysis of SPARC–Collagen with Human Serum Albumin	1
Molybdenum Carbonyl Complexes with Benzimidazole Derivatives Against SARS-CoV-2 by Molecular Docking and DFT/TDDFT Methods	1
Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer	1
Influence of Pyramidal M20 (M = Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study	1
Design, Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Evaluation of 9H-Carbazole Linked 4-Nitrophenol: A DFT Approach	1
In silico Design of Glyco-D,L-Peptide Antiviral Molecules	1

Predicting Selective Sensing Capability of Armchair Graphene Nanoribbon toward Hydrogen Halide Gases: A Density-of-State Analysis	1
The Binding Behavior of Peptide Ligands to Human Osteoclast-Stimulating Factor SH3 Domain Shifted by a Rationally Designed π-Stacking System	1
Exploration of Some Naturally Occurring Fungal-Derived Bioactive Molecules as Potential SARS-CoV-2 Main Protease (MPro) Inhibitors ThroughIn-silicoApproach	1