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Examination of Molecular Recognition in Protein-Ligand Interactions

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Establishing wonder oil, Solanesol, as a novel inhibitor for Focal Adhesive Kinase by in silico strategiesPreprint

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Mutation in DsbA signal sequence hampers the SRP mechanism: A new strategy to combat virulence factorPreprint

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Use of Structure-And Ligand-Based Drug Design Tools for the Discovery of Small Molecule Inhibitors of Cysteine Proteases for the Treatment of Malaria and Sars Infection

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Marine alkaloid rigidin analogues as potential selective inhibitors of SHP1, a new strategy for cancer immunotherapeutics

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Alkaloids and Quinolones as potential MtbTopI inhibitors: An in-silico discovery using ADME studies and molecular dynamics simulationPreprint

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Pharmaco-phytochemistry of esters isolated from leaf extracts of Spondias mombin as potential antiviral agents

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Repurposing Fda-Approved Drugs as Urease Inhibitors Against Helicobacter Pylori: Insights from Molecular Docking and Dynamic SimulationsPreprint

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Identification of Natural Inhibitors Targeting the NS3-Like Helicase Enzyme of Emerging Tick Alongshan Virus

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In silico Screening of Protein–Protein Interaction Modulators Using the p53 and 14-3-3γ Proteins as an Example

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Targeting SARS-CoV-2 Spike Protein with Regional Ethnomedicinal Plant-derived Phytocompounds: A Comprehensive Molecular Docking, ADMET and MD Simulation Study

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In Silico Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations

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Evaluating Nirmatrelvir Resistance in SARS-CoV-2 Main Protease: A Comparison Between MM/PBSA and Free Energy Perturbation

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Multistep In Silico Pipeline for Targeting FimH Adhesin with Chalcones as Anti-Adhesion Therapeutics

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Exploring the Therapeutic Potential of Akt1 PH Domain Inhibitors: A Structure-Based Virtual Screening Approach with FDA-Approved Drugs

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Design of Carbon Nanotube Inhibitors for Main Proteinase of SARS-CoV-2: A Combined Deep Learning and Molecular Dynamics Simulation Study

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Unveiling the radiotherapeutic role of Andrographolide and Melatonin in triple-negative breast cancer: a combined in silico and in vitro analysis

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ChemScreener: an active learning enabled hit discovery workflow with WDR5 inhibitor case study

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Mapping Conformational and Kinetic Landscapes of 14-3-3σ/α-Synuclein Assembly via Variational Autoencoders and Markov State Models

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Decoding the Structure–Function Correlation of Adeno-Associated Virus 2 Capsid Mutants Recognition by A20 Antibody: A Predictive Modeling Using Coarse-Grained Simulations

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Synergistically assembled inorganic–organic multifunctional injectable bone cement with enhanced mechanical properties and osteogenesis

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Are frameworks independent from CDRs in antibodies? Exploring CDR-framework correlation networks of antibodiesPreprint

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Harnessing SuperNatural database to identify VP35 inhibitors as anti-Ebola drug candidates: A multistage In silico study

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Molecular Dynamics in Predicting the Stability of Drug-Receptor Interactions

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7-O-methylpunctatin is a potential inhibitor of human arachidonate 5-lipoxygenase: molecular and structural insights into anti-atherosclerosis therapeutics

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Assessing the Multitarget Therapeutic Potential of Novel 9-Aminoacridine Derivatives for Alzheimer’s Disease

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Theoretical investigation of 2,3,7,8‐tetrachlorodibenzo‐p‐dioxin adsorption on pristine and iron‐modified carbon nanotubes

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Machine learning-driven computational drug repurposing to identify new tubulin inhibitors against cancer

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Drug Repurposing: A Potential Therapeutic Strategy for the Treatment of Chikugunya VirusPreprint

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Structural and catalytic consequences of active-site vs. distal mutations in human dehalogenase: insights from molecular dynamics simulations

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Employing an integrated computational simulation strategy to identify high-affinity ligands for TDP-43 amyloid proteins

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Exploring the diverse binding ability of SARS-CoV-2 variant RBDs to different antibody classes: a computational study

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Discovery and mechanistic elucidation of 2,4-resorcinol-based potent human tyrosinase inhibitors through integrated experimental and computational approaches

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Milk-derived bioactive peptides as prospective ERK2 inhibitors: A computational screening strategy toward anticancer therapeutics

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Structural modeling and residue-level validation of the Clumping factor A–Annexin A2 complex using consensus meta-docking and molecular dynamicsPreprint

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Molecular recognition and quantum mechanical characterization of ChEBI-derived ligands targeting TDRD11

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FragScan: A Quantitative Fragment Scanning Strategy for Rational Drug Discovery

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Machine learning-assisted identification and validation of NRP1 inhibitors through molecular docking and dynamics simulations

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Predicting Nirmatrelvir Resistance in SARS-CoV-2 Mpro Mutants with an Integrated Computational Framework.

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