Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and...

Area of Science:

• Computational chemistry and structural biology.
• Focus on molecular interactions and drug discovery.

Background:

• Protein-ligand interactions are crucial for drug design and predicting protein function.
• Molecular docking and molecular dynamics simulations are established computational methods.

Purpose of the Study:

• To review protein-ligand interactions using molecular docking, virtual screening, and molecular dynamics simulations.
• To provide an overview of methods, advancements, and applications in drug discovery.
• To discuss available software and physicochemical foundations.

Main Methods:

• Molecular docking for predicting binding pose, strength, and affinity.
• Molecular dynamics simulations for investigating biomolecular assemblies at the atomic level.
• Integration of computational methods with experimental support.

Main Results:

• These computational methods are valuable for predicting binding modes, affinities, and stability of protein-ligand systems.
• Advancements in algorithms and computational power enhance simulation capabilities.
• The review covers available software, advancements, and application examples.

Conclusions:

• Molecular docking and molecular dynamics simulations are increasingly significant in modern drug discovery.
• These techniques, combined with experimental data, accelerate drug discovery and development.
• Understanding physicochemical foundations is key to effective application.