MD Simulation Analysis

Molecular docking is a computational method to predict the interaction between two molecules. The interaction molecules can either be DNA, RNA, Protein, Peptide or Ligand. We of different types of docking services namely Protein-Ligand, Protein-Protein, DNA-Protein, RNA-Protein, Protein-Peptide, Antigen-Antibody, Protein-Carbohydrate, Protein-Lipid etc. We also provide virtual screening and pharmacophore mapping services.

Molecular dynamics is a virtual simulation of biomolecules like DNA, RNA, Protein, Small molecules to study their conformational and functional behavior within a simulated biological environment. These studies also guide the investigation of several molecular interactions and serves as a key to decipher structure-function relationship between molecules. These studies are performed by solving Newtons’ Law of motion. Given the position of an atom in a biomolecule, the force exerted on the atom and its subsequent displacement with reference to neighboring atoms of the biomolecule is calculated as a function of time. Where and how two molecules bind and interact, process of conformational folding of proteins, structural alterations due to mutations or and external factor, behavior of molecules under different environmental conditions are few of the wider applications of molecular dynamics simulation.

Items

                                 Details

Samples

Protein sequence/structure, DNA structure, 1D/2D/3D structure of chemicals

Deliverables

Simulation files with calculation (documentation will be provided upon request)

Duration

Vary based on the molecular size