Sentence examples similar to ligand-protein docking analysis from inspiring English sources

Our findings indicate that the inclusion of water molecules in ligand-protein docking results in significant increases in docking accuracy when the use of quantum chemical partial charge assignment on both ligand and proteins for predicting the docking simulations.

The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of proteins.

ChooseLD is a profile-based ligand-protein docking affinity evaluation software.

Ligand protein docking simulations play a fundamental role in understanding molecular recognition.

Ligand and protein docking parameters were assigned using an AutoDock Tools program.

It is known that the docking analysis of descriptors provides a qualitative representation of ligand and protein interactions in the QSAR model, even though the selection of docked conformations is often complicated due to its sensitivity to the scoring function.

Protein-protein and protein-ligand docking are among the central topics in structural biology.

The rigid and flexible docking analysis was performed on the ligand/protein systems.

We will summarize the latest developments for our protein-ligand docking software PLANTS (Protein-Ligand ANT System) [1][2][3].

This interest includes predicting the structure and function of molecules from their primary sequence, predicting function from structure and finally simulating protein folding and protein-ligand docking.

The computational tools intended for quantitative assessment of protein-ligand interactions are based on several factors including protein-ligand docking, molecular dynamic simulation and free energy calculations [1].