Molecular Dynamics and Free Energy Calculations
Molecular Dynamics and Free Energy Calculations focus on simulating the physical movements of atoms and molecules over time to gain insights into biological processes and drug-target interactions at the atomic level. This session explores how molecular dynamics (MD) helps predict conformational changes, binding modes, and stability of protein-ligand complexes. Free energy calculations, including MM-PBSA, FEP, and thermodynamic integration, are highlighted for their role in accurately estimating binding affinities and guiding lead optimization. Emphasis is placed on the integration of these techniques with experimental data and their application in rational drug design, helping researchers better understand molecular behavior in dynamic biological environments.
• Principles and Applications of Molecular Dynamics (MD) Simulations
• Force Fields and Parameterization in MD
• Conformational Sampling and Protein Flexibility Analysis
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