The objective of my work is to find the free energy of the protein system and to utilize it so as... more The objective of my work is to find the free energy of the protein system and to utilize it so as to find various other properties of protein and/or protein-ligand complex. The method used to find free energy is the thermodynamic integration method in which the Hamiltonian is made dependent of a coupling parameter λ representative of the state of the system. The simulations were performed on the software GROMACS and the results were used in finding the free energy of the system.The free energy data were then used to find the solvation energy of a ligand named B-Octylglucoside (BOG). The free energy calculations were also used to find the binding energy of the ligand BOG attached to the monomeric outer-membrane porin OmpG (a protein-ligand complex).
The objective of my work is to find the free energy of the protein system and to utilize it so as... more The objective of my work is to find the free energy of the protein system and to utilize it so as to find various other properties of protein and/or protein-ligand complex. The method used to find free energy is the thermodynamic integration method in which the Hamiltonian is made dependent of a coupling parameter λ representative of the state of the system. The simulations were performed on the software GROMACS and the results were used in finding the free energy of the system.The free energy data were then used to find the solvation energy of a ligand named B-Octylglucoside (BOG). The free energy calculations were also used to find the binding energy of the ligand BOG attached to the monomeric outer-membrane porin OmpG (a protein-ligand complex).
Uploads
Papers by Gaurav Laddha