In-silico molecular docking analysis to evaluate binding affinities, active site interactions, hydrogen bonding, and structural dynamics for hit identification and lead optimization.
State-of-the-art nanosecond and microsecond dynamic simulations for biomolecules and membrane complexes to evaluate stability, RMSD, RMSF, and binding free energy (MM-PBSA/GBSA).
First-principles electronic structure calculations, geometry optimization, and pharmacophore modeling for electronic chemical accuracy.
Comprehensive genomic analysis pipelines for next-generation sequencing data, differential gene expression, and metagenomic functional annotation.
Biochemical and biophysical data interpretation from analytical instruments including UV-Vis, FTIR, HPLC, and microscopy imaging.
High-resolution liquid chromatography-mass spectrometry data analytics for protein identification, small molecule profiling, and metabolomics pathway mapping.
Experimental cell biology studies and functional cell-based assays for cytotoxicity evaluation, ROS measurement, apoptosis, and gene expression.
Rigorous 5-step methodology ensuring accuracy, reproducibility, and publication-ready deliverables.
PDB crystal cleanup, protonation states, energy minimization, and 3D ligand conformer generation.
Grid box optimization, active site residue identification, and cavity sphere generation.
Rigid, semi-flexible, or flexible docking combined with 100ns nanosecond MD trajectory simulation.
Consensus scoring, H-bond profiling, hydrophobic contact mapping, and MM-PBSA free energy calculations.
High-resolution 3D docking figures, rank-ordered compound tables, PDB complex files, and detailed final report.
