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g_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations
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Use of MM-PB/SA in estimating the free energies of proteins: Application to native, intermediates, and unfolded villin headpiece
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Scalable molecular dynamics with NAMD
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Improved side‐chain torsion potentials for the Amber ff99SB protein force field
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Virtual screening using molecular simulations
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An optimized MM/PBSA virtual screening approach applied to an HIV‐1 gp41 fusion peptide inhibitor
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Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis
inferredcites →https://doi.org/10.1006/jmbi.1994.1300openalex-snapshot
The Contribution of Vibrational Entropy to Molecular Association
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Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model
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How accurate are continuum solvation models for drug-like molecules?
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Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction
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Estimation of absolute and relative entropies of macromolecules using the covariance matrix
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Protein normal-mode dynamics: Trypsin inhibitor, crambin, ribonuclease and lysozyme
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Advances and applications of binding affinity prediction methods in drug discovery
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Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors
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Automatic atom type and bond type perception in molecular mechanical calculations
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Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulation
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Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation
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Optimized atomic radii for protein continuum electrostatics solvation forces
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Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
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Determinants of Ligand Binding to cAMP-Dependent Protein Kinase
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Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
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Postprocessing of Docked Protein−Ligand Complexes Using Implicit Solvation Models
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Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches
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Investigation of MM-PBSA Rescoring of Docking Poses
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Probing Interaction Requirements in PTP1B Inhibitors: A Comparative Molecular Dynamics Study
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P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
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Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
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Molecular Dynamics Simulations of Nucleic Acids with a Generalized Born Solvation Model
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Coupling nonpolar and polar solvation free energies in implicit solvent models
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Binding Estimation after Refinement, a New Automated Procedure for the Refinement and Rescoring of Docked Ligands in Virtual Screening
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Classical Electrostatics in Biology and Chemistry
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Structure‐Based Design of Chiral Thioureas as Anticholinesterase Inhibitors Using Enantiopure α‐Methylbenzylamines: Synthesis, Enzyme Inhibition, and In Silico Studies
inferred← citeshttps://doi.org/10.1002/asia.202100641openalex-snapshot
Histidine Tautomerism Driving Human Islet Amyloid Polypeptide Aggregation in the Early Stages of Diabetes Mellitus Progression: Insight at the Atomistic Level
inferred← citeshttps://doi.org/10.1002/bab.1957openalex-snapshot
Computational investigations on the dynamic binding effect of molecular tweezer CLR01 toward intrinsically disordered HIV‐1 Nef
inferred← citeshttps://doi.org/10.1002/bab.2467openalex-snapshot
Evaluation of in vitro effect, molecular docking, and molecular dynamics simulations of some dihydropyridine‐class calcium channel blockers on human serum paraoxonase 1 (hPON1) enzyme activity
inferred← citeshttps://doi.org/10.1002/bab.2482openalex-snapshot
Crystal structure determination, molecular docking, and molecular dynamics of arylal dimedones as potential inhibitors for castrate‐resistant prostate cancer
inferred← citeshttps://doi.org/10.1002/bab.2636openalex-snapshot
Evaluation of suppressor behavior of guanidine‐derived metformin and galegine as novel potential drugs for cancer treatment: an in silico study
inferred← citeshttps://doi.org/10.1002/bab.2688openalex-snapshot
Virtual screening of plant‐derived molecules against zinc‐dependent imipenemases in class B metallo‐β‐lactamases of Acinetobacter baumannii
inferred← citeshttps://doi.org/10.1002/bio.3669openalex-snapshot
Multi‐spectroscopic and molecular dynamics simulations investigation of the binding mechanism of polybrominated diphenyl ethers to hen egg white lysozyme
inferred← citeshttps://doi.org/10.1002/bio.4103openalex-snapshot
Exploring the toxic effects and mechanism of methoxylated polybrominated diphenyl ethers (MeO‐PBDEs) on thyroxine‐binding globulin (TBG): Synergy between spectroscopic and computations
inferred← citeshttps://doi.org/10.1002/bio.4401openalex-snapshot
Deciphering the interactions of phytochemicals with ovalbumin, the major food allergen from egg white: spectroscopic and computational studies
inferred← citeshttps://doi.org/10.1002/bio.70361openalex-snapshot
Exploring the Interaction of Tartrazine (Food Additive) Dye With Catalase Using Biophysical and Bioinformatics Tools
inferred← citeshttps://doi.org/10.1002/biot.202100280openalex-snapshot
Key criteria for engineering mycotoxin binding aptamers via computational simulations: Aflatoxin B1 as a case study
inferred← citeshttps://doi.org/10.1002/bkcs.11162openalex-snapshot
In Silico Development of Quorum‐Sensing Inhibitors
inferred← citeshttps://doi.org/10.1002/bkcs.12305openalex-snapshot
Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR
inferred← citeshttps://doi.org/10.1002/bkcs.12449openalex-snapshot
2D‐QSAR and molecular docking studies of carbamate derivatives to discover novel potent anti‐butyrylcholinesterase agents for Alzheimer's disease treatment
inferred← citeshttps://doi.org/10.1002/bkcs.70207openalex-snapshot
Structural and energetic insights into SARS ‐ CoV ‐2 nucleocapsid protein inhibitors from molecular dynamics and MM ‐ PBSA analyses
inferred← citeshttps://doi.org/10.1002/brb3.799openalex-snapshot
The effect of Benzothiazolone‐2 on the expression of Metallothionein‐3 in modulating Alzheimer's disease
inferred← citeshttps://doi.org/10.1002/cbdv.202100532openalex-snapshot
Potential Fluorinated Anti‐MRSA Thiazolidinone Derivatives with Antibacterial, Antitubercular Activity and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1002/cbdv.202100599openalex-snapshot
Imino‐2H‐Chromene Based Derivatives as Potential Anti‐Alzheimer's Agents: Design, Synthesis, Biological Evaluation and in Silico Study
inferred← citeshttps://doi.org/10.1002/cbdv.202100719openalex-snapshot
Computational Prediction of the Potential Target of SARS‐CoV‐2 Inhibitor Plitidepsin via Molecular Docking, Dynamic Simulations and MM‐PBSA Calculations
inferred← citeshttps://doi.org/10.1002/cbdv.202100826openalex-snapshot
Synthesis, Biological Evaluation and in Silico Studies of New Pyrazoline Derivatives Bearing Benzo[d]thiazol‐2(3H)‐one Moiety as Potential Urease Inhibitors
inferred← citeshttps://doi.org/10.1002/cbdv.202200160openalex-snapshot
Molecular Modelling and Atomistic Insights into the Binding Mechanism of MmpL3 Mtb
inferred← citeshttps://doi.org/10.1002/cbdv.202200684openalex-snapshot
Potential Therapeutic Agents on Alzheimer's Disease through Molecular Docking and Molecular Dynamics Simulation Study of Plant‐Based Compounds
inferred← citeshttps://doi.org/10.1002/cbdv.202201089openalex-snapshot
Antiproliferative Noscapinoids Bearing an Amidothiadiazole Scaffold as Apoptosis Inducers: Design, Synthesis and Molecular Docking
inferred← citeshttps://doi.org/10.1002/cbdv.202301227openalex-snapshot
Computational Screening of Neuropilin‐1 Unveils Novel Potential Anti‐SARS‐CoV‐2 Therapeutics
inferred← citeshttps://doi.org/10.1002/cbdv.202301659openalex-snapshot
Synthesis, Antimicrobial Activities, and Molecular Modeling Studies of Agents for the Sortase A Enzyme
inferred← citeshttps://doi.org/10.1002/cbdv.202401137openalex-snapshot
Exploration of Potential Anti‐Inflammatory Cum Anti‐Rheumatoid‐Arthritis Phyto‐Molecule Through Integrated Green Approach: Network Pharmacology, Molecular Docking, Molecular Dynamics, In‐Vitro and Ex‐Vivo Study
inferred← citeshttps://doi.org/10.1002/cbdv.202402521openalex-snapshot
Natural Flavonoids as Primary Amoebic Meningoencephalitis Inhibitor: Virtual Screening, Molecular Docking, MD Simulation, MMPBSA, Density Functional Theory, Principal Component, and Gibbs Free Energy Landscape Analyses
inferred← citeshttps://doi.org/10.1002/cbdv.202403419openalex-snapshot
Phytochemical Analysis, Cytotoxic Evaluation, and In Silico Screening of Metabolites From Dysoxylum malabaricum Bedd
inferred← citeshttps://doi.org/10.1002/cbdv.202500587openalex-snapshot
Design of New Anti‐Influenza Structures Based on 3D‐QSAR, Molecular Docking and Molecular Dynamics Studies
inferred← citeshttps://doi.org/10.1002/cbdv.202500821openalex-snapshot
Targeting CD33 With Hesperidin: A Natural Strategy for Acute Myeloid Leukemia Treatment
inferred← citeshttps://doi.org/10.1002/cbdv.202500877openalex-snapshot
An Integrated Systematic Study Combining GC–MS, HPLC, Molecular Docking, and MD Simulation to Explore the Potential of Nothapodytes nimmoniana (J. Graham) Mabb. for the Management of PCOS
inferred← citeshttps://doi.org/10.1002/cbdv.202501602openalex-snapshot
Integrative Network Pharmacology and Glucose Uptake Studies Identify Potential Phytochemicals From Syzygium cumini as Promising Antidiabetic Agents
inferred← citeshttps://doi.org/10.1002/cbdv.202502138openalex-snapshot
Antifibrotic Efficacy of Daclatasvir Against Pulmonary Fibrosis: Insights From Network Pharmacology, Molecular Docking, Dynamics, and Preclinical Evaluations
inferred← citeshttps://doi.org/10.1002/cbdv.202502908openalex-snapshot
Computational Insights Into New Portulaca oleracea Alkaloids as Potential SARS‐CoV‐2 PL pro Inhibitors
inferred← citeshttps://doi.org/10.1002/cbdv.202503806openalex-snapshot
Multi‐Target Cardioprotective Potential of Garcinia indica Choisy in Olanzapine‐Induced Cardiometabolic Dysregulation: Evidence From Computational and Experimental Insights in H9c2(2‐1) Cells
inferred← citeshttps://doi.org/10.1002/cbdv.71277openalex-snapshot
Therapeutic Potential of Origanum majorana L. Essential Oil in Diabetes Mellitus: Insights From GC–MS Characterization, In Vivo Hypoglycaemic Studies, and In Silico Analyses
inferred← citeshttps://doi.org/10.1002/cbdv.71793openalex-snapshot
Anti‐Inflammatory Activity of Cotula cinerea Essential Oil: Integrated Chemical, In Vivo, Histological, and Computational Evaluation
inferred← citeshttps://doi.org/10.1002/cbf.3709openalex-snapshot
Computational targeting of allosteric site of MEK1 by quinoline‐based molecules
inferred← citeshttps://doi.org/10.1002/cbf.3753openalex-snapshot
Inhibition of nonstructural protein 15 of SARS‐CoV‐2 by golden spice: A computational insight
inferred← citeshttps://doi.org/10.1002/cbf.3766openalex-snapshot
Potential targets of severe acute respiratory syndrome coronavirus 2 of clinical drug fluvoxamine: Docking and molecular dynamics studies to elucidate viral action
inferred← citeshttps://doi.org/10.1002/cbf.3819openalex-snapshot
Ala307Thr variation modulates FSHR structure and impairs its binding affinity for FSH: Implications in polycystic ovarian syndrome
inferred← citeshttps://doi.org/10.1002/cbf.70306openalex-snapshot
Analysis of the Role of N‐Linked Glycans on Human CD1d Molecules
inferred← citeshttps://doi.org/10.1002/cbic.202200533openalex-snapshot
A Chimeric Peptide Inhibits Red Blood Cell Invasion by Plasmodium falciparum with Hundredfold Increased Efficacy**
inferred← citeshttps://doi.org/10.1002/cctc.202000422openalex-snapshot
How to Engineer Organic Solvent Resistant Enzymes: Insights from Combined Molecular Dynamics and Directed Evolution Study
inferred← citeshttps://doi.org/10.1002/cem.3181openalex-snapshot
Chemometric approach to estimate kinetic properties of paclitaxel prodrugs and their substructures for solubility prediction through molecular modelling and simulation studies
inferred← citeshttps://doi.org/10.1002/chem.201800078openalex-snapshot
Flexible Versus Rigid G‐Quadruplex DNA Ligands: Synthesis of Two Series of Bis‐indole Derivatives and Comparison of Their Interactions with G‐Quadruplex DNA
inferred← citeshttps://doi.org/10.1002/chem.202000579openalex-snapshot
The Relation Between Position and Chemical Composition of Bis‐Indole Substituents Determines Their Interactions with G‐Quadruplex DNA
inferred← citeshttps://doi.org/10.1002/chir.23348openalex-snapshot
Enantioseparation of mandelic acid and substituted derivatives by high‐performance liquid chromatography with hydroxypropyl‐β‐cyclodextrin as chiral mobile additive and evaluation of inclusion complexes by molecular dynamics
inferred← citeshttps://doi.org/10.1002/cmdc.201800701openalex-snapshot
A Multi‐step Virtual Screening Protocol for the Identification of Novel Non‐acidic Microsomal Prostaglandin E2 Synthase‐1 (mPGES‐1) Inhibitors
inferred← citeshttps://doi.org/10.1002/cmdc.202100782openalex-snapshot
Synthesis of Dihydrobenzofuro[3,2‐b]chromenes as Potential 3CLpro Inhibitors of SARS‐CoV‐2: A Molecular Docking and Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/cmdc.202300545openalex-snapshot
Spiro‐Acridine Compound as a Pteridine Reductase 1 Inhibitor: in silico Target Fishing and in vitro Studies
inferred← citeshttps://doi.org/10.1002/cmdc.202300568openalex-snapshot
Inhibition of polymorphic MexXY‐OprM efflux system in Pseudomonas aeruginosa clinical isolates by Berberine derivatives
inferred← citeshttps://doi.org/10.1002/cmdc.202400486openalex-snapshot
Exploring the Impact of C‐Terminal Based Pentapeptides on the Disassembly of Aβ42 Fibrils
inferred← citeshttps://doi.org/10.1002/cmdc.202500562openalex-snapshot
Decoding Structural Fingerprints to Design and Elucidate the Mechanism of Action of Prospective Cholesteryl Ester Transfer Protein Drugs
inferred← citeshttps://doi.org/10.1002/cmdc.70311openalex-snapshot
Ligand‐Based Pharmacophore Modeling and Structure‐Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS‐CoV‐2 Spike Protein‐ACE2 Receptor Interaction
inferred← citeshttps://doi.org/10.1002/cphc.201500244openalex-snapshot
Influence of Aromatic Residues on the Material Characteristics of Aβ Amyloid Protofibrils at the Atomic Scale
inferred← citeshttps://doi.org/10.1002/cphc.201601327openalex-snapshot
Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules
inferred← citeshttps://doi.org/10.1002/cphc.202400814openalex-snapshot
Computational Assessment of Clinical Drugs against SARS‐CoV‐2: Foreseeing Molecular Mechanisms and Potent Mpro Inhibitors
inferred← citeshttps://doi.org/10.1002/cplu.202200109openalex-snapshot
In Silico Interactions of the Components from the Schinus terebinthifolius Extract with Human Tyrosinase
inferred← citeshttps://doi.org/10.1002/crat.70085openalex-snapshot
Integrated Experimental and Computational Study of a Novel Benzimidazolium Salt: Crystal Structure, Antiproliferative Activity on Human Cancer Cell Lines, DFT Analysis, VEGFR2 Molecular Docking and VEGFR2‐Targeted Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/ddr.22015openalex-snapshot
Expanding the therapeutic options for Candida infections using novel inhibitors of secreted aspartyl proteases
inferred← citeshttps://doi.org/10.1002/ddr.22240openalex-snapshot
Design, synthesis, molecular modeling, in vitro evaluation of novel piperidine‐containing hydrazone derivatives as cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1002/ddr.70166openalex-snapshot
Synthesis, Biological Evaluation and Molecular Docking Studies of New 4‐(Cyanomethyl)‐ N' ‐Substituted Benzohydrazide Derivatives as Anti‐Alzheimer Agents
inferred← citeshttps://doi.org/10.1002/ddr.70325openalex-snapshot
Molecular Boomerangs Against Cancer: Design, Synthesis, Biological Evaluation, and In Silico Study of Novel Dual PARP‐1/EGFR Inhibitors
inferred← citeshttps://doi.org/10.1002/ddr.70334openalex-snapshot
Identification of Quinoline Tethered Thiadiazole/Thiazole Derivatives as Potent Tyrosinase Inhibitors With Promising Anti‐ Toxoplasma gondii Agents: Design, Synthesis, and Computational Analysis
inferred← citeshttps://doi.org/10.1002/efd2.70openalex-snapshot
Guidelines for in vitro testing of hypoglycemic components in food‐grade natural products
inferred← citeshttps://doi.org/10.1002/eji.70285openalex-snapshot
A Novel Sulfatide Analog Recognized by Human iNKT Cells Enhances Polyfunctional Antigen‐Specific CD8 + T Cell Responses
inferred← citeshttps://doi.org/10.1002/ffj.70044openalex-snapshot
Effect of Harvesting at Different Times on Antioxidant Potential and Phytochemical Contents of Kickxia lanigera and Kickxia spuria subsp. integrifolia : In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.1002/ffj.70084openalex-snapshot
Essential Oil and Hydroethanolic Extract of Clinopodium serpyllifolium subsp. serpyllifolium : Enzyme Inhibition, Antiproliferative, Antimicrobial, Antibiofilm and In Silico Insights
inferred← citeshttps://doi.org/10.1002/fsn3.2956openalex-snapshot
Molecular dynamics simulations, molecular docking, and kinetics study of kaempferol interaction on Jack bean urease: Comparison of extended solvation model
inferred← citeshttps://doi.org/10.1002/fsn3.71749openalex-snapshot
Isolation, Purification, Identification, and In Vitro ACE Inhibitory Activity of Tyrosine‐Arginine Dipeptide From Red Millet Huangjiu
inferred← citeshttps://doi.org/10.1002/hlca.202500019openalex-snapshot
Repurposing FDA‐Approved Anticancer Drugs Offers a Strategy to Target Mutant‐Type Malaria by Inhibiting Parasite DHFR Without Affecting Human DHFR
inferred← citeshttps://doi.org/10.1002/humu.23800openalex-snapshot
Exploring the use of molecular dynamics in assessing protein variants for phenotypic alterations
inferred← citeshttps://doi.org/10.1002/iid3.639openalex-snapshot
Insights from a computational analysis of the SARS‐CoV‐2 Omicron variant: Host–pathogen interaction, pathogenicity, and possible drug therapeutics
inferred← citeshttps://doi.org/10.1002/iub.70050openalex-snapshot
Integrated Analysis of Single‐Cell and Bulk RNA Sequencing Data Reveals Cellular Senescence‐Related Signatures Predicting New Potential Therapeutic Drugs in Hepatic Ischemia‐Reperfusion Injury
inferred← citeshttps://doi.org/10.1002/jcb.26124openalex-snapshot
Mechanistic Principles Behind Molecular Mechanism of Rifampicin Resistance in Mutant RNA Polymerase Beta Subunit of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1002/jcb.26339openalex-snapshot
New insights into the molecular characteristics behind the function of Renilla luciferase
inferred← citeshttps://doi.org/10.1002/jcb.26435openalex-snapshot
Molecular modeling studies to explore the binding affinity of virtually screened inhibitor toward different aminoglycoside kinases from diverse MDR strains
inferred← citeshttps://doi.org/10.1002/jcb.26444openalex-snapshot
Structural insights into natural compounds as inhibitors of Fasciola gigantica thioredoxin glutathione reductase
inferred← citeshttps://doi.org/10.1002/jcb.26569openalex-snapshot
Molecular dynamics insights into the structure, function, and substrate binding mechanism of mucin desulfating sulfatase of gut microbe Bacteroides fragilis
inferred← citeshttps://doi.org/10.1002/jcb.26840openalex-snapshot
Structure, molecular dynamics simulation, and docking studies of Dictyostelium discoideum and human STRAPs
inferred← citeshttps://doi.org/10.1002/jcb.27187openalex-snapshot
Molecular insights into the interactions of GF‐17 with the gram‐negative and gram‐positive bacterial lipid bilayers
inferred← citeshttps://doi.org/10.1002/jcb.27261openalex-snapshot
Insights into the antibiotic resistance and inhibition mechanism of aminoglycoside phosphotransferase from Bacillus cereus: In silico and in vitro perspective
inferred← citeshttps://doi.org/10.1002/jcb.27529openalex-snapshot
Insights into the role of d ‐amino acid oxidase mutations in amyotrophic lateral sclerosis
inferred← citeshttps://doi.org/10.1002/jcb.27538openalex-snapshot
Structural and energetic understanding of novel natural inhibitors of Mycobacterium tuberculosis malate synthase
inferred← citeshttps://doi.org/10.1002/jcb.28013openalex-snapshot
Pyrazinamide drug resistance in RpsA mutant (∆438A) of Mycobacterium tuberculosis : Dynamics of essential motions and free‐energy landscape analysis
inferred← citeshttps://doi.org/10.1002/jcb.28044openalex-snapshot
D224V and S128Y mutation in FSHR ED influence thumb movement differentially: An intricate insight gained by short‐term molecular dynamics simulation
inferred← citeshttps://doi.org/10.1002/jcb.28219openalex-snapshot
Structural bioinformatics insights into ATP binding mechanism in zebrafish (Danio rerio) cyclin‐dependent kinase‐like 5 (zCDKL5) protein
inferred← citeshttps://doi.org/10.1002/jcb.28634openalex-snapshot
Bioprospection of anti‐inflammatory phytochemicals suggests rutaecarpine and quinine as promising 15‐lipoxygenase inhibitors
inferred← citeshttps://doi.org/10.1002/jcb.28690openalex-snapshot
Atomic insight into prion disorder: An intricate detail gained by 0.5 μs molecular dynamics simulation of preventive G127V and deleterious D178V mutation in prion protein
inferred← citeshttps://doi.org/10.1002/jcb.28714openalex-snapshot
Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1002/jcb.29061openalex-snapshot
Computational design and evaluation of β‐sheet breaker peptides for destabilizing Alzheimer's amyloid‐β 42 protofibrils
inferred← citeshttps://doi.org/10.1002/jcb.29820openalex-snapshot
Peptidyl inhibition of Spt4‐Spt5: Protein‐protein inhibitors for targeting the transcriptional pathway related to C9orf72 expansion repeats
inferred← citeshttps://doi.org/10.1002/jcb.29909openalex-snapshot
Tetracycline as an inhibitor to the SARS‐CoV‐2
inferred← citeshttps://doi.org/10.1002/jcb.29921openalex-snapshot
Targeting cyclin‐dependent kinase 6 by vanillin inhibits proliferation of breast and lung cancer cells: Combined computational and biochemical studies
inferred← citeshttps://doi.org/10.1002/jcb.30069openalex-snapshot
Mechanistic insights on nsSNPs on binding site of renin and cytochrome P450 proteins: A computational perceptual study for pharmacogenomics evaluation
inferred← citeshttps://doi.org/10.1002/jcb.30077openalex-snapshot
Discovery of novel tubulin inhibitors targeting taxanes site by virtual screening, molecular dynamic simulation, and biological evaluation
inferred← citeshttps://doi.org/10.1002/jcb.30109openalex-snapshot
Comparison of potential inhibitors and targeting fat mass and obesity‐associated protein causing diabesity through docking and molecular dynamics strategies
inferred← citeshttps://doi.org/10.1002/jcb.30160openalex-snapshot
A novel cyclic NP1 reveals obstruction of EGFR kinase activity and attenuation of EGFR‐driven cell lines
inferred← citeshttps://doi.org/10.1002/jcb.30163openalex-snapshot
Target‐based drug repurposing against Candida albicans —A computational modeling, docking, and molecular dynamic simulations study
inferred← citeshttps://doi.org/10.1002/jcb.30174openalex-snapshot
Understanding the binding mechanism for potential inhibition of SARS‐CoV‐2 Mpro and exploring the modes of ACE2 inhibition by hydroxychloroquine
inferred← citeshttps://doi.org/10.1002/jcb.30181openalex-snapshot
SARS‐CoV‐2 spike evolutionary behaviors; simulation of N501Y mutation outcomes in terms of immunogenicity and structural characteristic
inferred← citeshttps://doi.org/10.1002/jcb.30237openalex-snapshot
Identification of acridinedione scaffolds as potential inhibitor of DENV‐2 C protein: An in silico strategy to combat dengue
inferred← citeshttps://doi.org/10.1002/jcb.30265openalex-snapshot
A lesson for the maestro of the replication fork: Targeting the protein‐binding interface of proliferating cell nuclear antigen for anticancer therapy
inferred← citeshttps://doi.org/10.1002/jcb.30271openalex-snapshot
Antimicrobial‐resistant Neisseria gonorrhoeae can be targeted using inhibitors against evolutionary conserved l ‐asparaginase
inferred← citeshttps://doi.org/10.1002/jcb.30276openalex-snapshot
Probing structural basis for enhanced binding of SARS‐CoV‐2 P.1 variant spike protein with the human ACE2 receptor
inferred← citeshttps://doi.org/10.1002/jcb.30277openalex-snapshot
In silico analyses of acetylcholinesterase (AChE) and its genetic variants in interaction with the anti‐Alzheimer drug Rivastigmine
inferred← citeshttps://doi.org/10.1002/jcb.30302openalex-snapshot
Structure‐based study to identify alkaloids as promising cytochrome P450 (CYP1A1) inhibitors: An in silico approach using virtual screening, molecular dynamic simulations, and binding free energy calculation
inferred← citeshttps://doi.org/10.1002/jcb.30320openalex-snapshot
C5aR2 receptor: The genomic twin of the flamboyant C5aR1
inferred← citeshttps://doi.org/10.1002/jcb.30357openalex-snapshot
Discovery of octahydropyrrolo [3,2‐b] pyridin derivative as a highly selective Type I inhibitor of FGFR3 over VEGFR2 by high‐throughput virtual screening
inferred← citeshttps://doi.org/10.1002/jcb.30360openalex-snapshot
Neutraligands of C5a can potentially occlude the interaction of C5a with the complement receptors C5aR1 and C5aR2
inferred← citeshttps://doi.org/10.1002/jcb.30381openalex-snapshot
Oncogene‐mediated nuclear accumulation of lactate promotes epigenetic alterations to induce cancer cell proliferation
inferred← citeshttps://doi.org/10.1002/jcb.30388openalex-snapshot
Structural analysis of human G‐protein‐coupled receptor 17 ligand binding sites
inferred← citeshttps://doi.org/10.1002/jcb.30424openalex-snapshot
Determination of potential combination of non‐β‐lactam, β‐lactam, and β‐lactamase inhibitors/β‐lactam enhancer against class D oxacillinases producing Acinetobacter baumannii : Evidence from in‐vitro , molecular docking and dynamics simulation
inferred← citeshttps://doi.org/10.1002/jcb.30455openalex-snapshot
Novel chemical scaffold as potential drug against Leishmania donovani: Integrated computational and experimental approaches
inferred← citeshttps://doi.org/10.1002/jcb.30461openalex-snapshot
Evolutionarily conserved heat shock protein, HtpX, as an adjunct target against antibiotic‐resistant Neisseria gonorrhoeae
inferred← citeshttps://doi.org/10.1002/jcb.30493openalex-snapshot
Illuminating the structural basis of human neurokinin 1 receptor (NK1R) antagonism through classical all‐atoms molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/jcb.30532openalex-snapshot
Identification of potent BRD4‐BD1 inhibitors using classical and steered molecular dynamics based free energy analysis
inferred← citeshttps://doi.org/10.1002/jcb.30661openalex-snapshot
Assessing the Inhibitory Potential of Pregnenolone Sulfate on Pentraxin 3 in Diabetic Kidney Disease: A Molecular Docking and Simulation Study
inferred← citeshttps://doi.org/10.1002/jcb.70005openalex-snapshot
Decoding SARS‐CoV‐2 Inhibition: Insights From Molecular Dynamics Simulation of Condensed Amino Thiourea Scaffold Small Molecules
inferred← citeshttps://doi.org/10.1002/jcc.27050openalex-snapshot
Large scale peptide screening against main protease of SARS CoV ‐2
inferred← citeshttps://doi.org/10.1002/jcc.70411openalex-snapshot
Structure‐Based Design of Isoxazolidine RIPK1 Inhibitors for Neuroinflammation
inferred← citeshttps://doi.org/10.1002/jcc.70502openalex-snapshot
In Silico Design of Amino Acid‐Functionalized Materials for the Capture of Neonicotinoids
inferred← citeshttps://doi.org/10.1002/jccs.201900148openalex-snapshot
Assessing the performance of the g_mmpbsa tools to simulate the inhibition of oseltamivir to influenza virus neuraminidase by molecular mechanics Poisson–Boltzmann surface area methods
inferred← citeshttps://doi.org/10.1002/jccs.202200315openalex-snapshot
Binding free energy of several sterols to the N‐terminal domain of Niemann‐Pick C1 ‐like 1 protein due to mutation: Molecular dynamics study
inferred← citeshttps://doi.org/10.1002/jccs.70257openalex-snapshot
A Computational Framework for Evaluating the Antidiabetic Potential of Medicinal Plant‐Derived Natural Products as Glucokinase Activators ( GCKAs ) for Type 2 Diabetes Mellitus ( T2DM )
inferred← citeshttps://doi.org/10.1002/jcp.28127openalex-snapshot
Protein modeling, molecular network and molecular dynamics study of newly sequenced interleukin‐18 (IL‐18) gene in Mus musculus
inferred← citeshttps://doi.org/10.1002/jmr.2656openalex-snapshot
Molecular insights into Aβ42 protofibril destabilization with a fluorinated compound D744: A molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1002/jmr.2958openalex-snapshot
Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods
inferred← citeshttps://doi.org/10.1002/jmr.3089openalex-snapshot
Synthesis, molecular dynamics simulation, and evaluation of biological activity of novel flurbiprofen and ibuprofen‐like compounds
inferred← citeshttps://doi.org/10.1002/jmr.3106openalex-snapshot
Targeting Human Papillomavirus 33 E2 DNA Binding Domain With Polyphenols: Unveiling Interactions Through Biophysical and In Silico Methods
inferred← citeshttps://doi.org/10.1002/jmr.3112openalex-snapshot
Deciphering Saquinavir–Bovine Serum Albumin Interactions: Spectroscopic and Computational Insights
inferred← citeshttps://doi.org/10.1002/jps.24567openalex-snapshot
Investigation Into Efficiency of a Novel Glycol Chitosan–Bestatin Conjugate to Protect Thymopoietin Oligopeptides From Enzymatic Degradation
inferred← citeshttps://doi.org/10.1002/jsfa.11901openalex-snapshot
Synthesis and physicochemical characterization of rhamnolipid fabricated fucoxanthin loaded bovine serum albumin nanoparticles supported by simulation studies
inferred← citeshttps://doi.org/10.1002/jsfa.14223openalex-snapshot
Magnetic beads‐based ligand fishing for rapid screening of dietary α‐glucosidase inhibitory ligands from the rhizome of Alpinia officinarum Hance combined with molecular docking
inferred← citeshttps://doi.org/10.1002/jsfa.70729openalex-snapshot
The SlpX protein of Lactobacillus acidophilus CICC6074 has anti‐inflammatory properties and protects Caco ‐2 intestinal epithelial cells from TNF ‐α‐induced barrier damage
inferred← citeshttps://doi.org/10.1002/minf.201900035openalex-snapshot
Benserazide Perturbs Kif15‐kinesin Binding Protein Interaction with Prolonged Metaphase and Defects in Chromosomal Congression: A Study Based on in silico Modeling and Cell Culture
inferred← citeshttps://doi.org/10.1002/minf.202100300openalex-snapshot
Multi‐targeted Drug Repurposing Approach for Breast Cancer via Integrated Functional Network Analysis
inferred← citeshttps://doi.org/10.1002/minf.202400372openalex-snapshot
In Silico Identification of Novel and Potent Inhibitors Against Mutant BRAF (V600E), MD Simulations, Free Energy Calculations, and Experimental Determination of Binding Affinity
inferred← citeshttps://doi.org/10.1002/mlf2.70051openalex-snapshot
Antibiotic resistance mediated by site‐specific mutations in the multidrug efflux transporter CmeB of zoonotic pathogen Campylobacter
inferred← citeshttps://doi.org/10.1002/open.201800041openalex-snapshot
Sulfonated Compounds Bind with Prostatic Acid Phosphatase (PAP248–286) to Inhibit the Formation of Amyloid Fibrils
inferred← citeshttps://doi.org/10.1002/open.202500592openalex-snapshot
Liquid Chromatography‐Electrospray Ionization‐Tandem Mass Spectrometry Profiling, Antioxidant, Antibacterial, and Antidiabetic Properties of Fagonia cretica L.: Insights From In Vitro and In Silico Approaches
inferred← citeshttps://doi.org/10.1002/pca.3213openalex-snapshot
Computational multi‐target approach to target essential enzymes of Leishmania donovani using comparative molecular dynamic simulations and MMPBSA analysis
inferred← citeshttps://doi.org/10.1002/poc.4581openalex-snapshot
A comparative study on the cucurbit[7]uril‐based indicator displacement assay for methyl Viologen. A theoretical and experimental perspective
inferred← citeshttps://doi.org/10.1002/pro.3773openalex-snapshot
Visualizing biomolecular electrostatics in virtual reality with UnityMol‐APBS
inferred← citeshttps://doi.org/10.1002/pro.4040openalex-snapshot
Crystal structure and molecular dynamics simulations of a promiscuous ancestor reveal residues and an epistatic interaction involved in substrate binding and catalysis in the ATP‐dependent vitamin kinase family members
inferred← citeshttps://doi.org/10.1002/pro.4527openalex-snapshot
RosettaDDGPrediction for high‐throughput mutational scans: From stability to binding
inferred← citeshttps://doi.org/10.1002/pro.4794openalex-snapshot
Identification and characterization of a small molecule that activates thiosulfate sulfurtransferase and stimulates mitochondrial respiration
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