Concept
Molecular mechanics
Related lectures (31)
Molecular Dynamics Simulations
Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.
Classical Molecular Dynamics Simulations
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
Cellular Cytoskeleton Components
Explores cellular cytoskeleton components, including actin filaments and microtubules, and discusses solvent-free molecular dynamics and Monte Carlo simulations.
Density Functional Theory: Summary
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Molecular Dynamics Simulations: Force Fields and Parameterization
Explores molecular dynamics simulations, emphasizing force fields, water models, and parameterization methods.
Deep Generative Models in Drug Discovery
Explores the application of deep generative models in drug discovery, focusing on designing small molecules and optimizing molecular structures.
Molecular Dynamics Basics
Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.
Protein Folding Simulations
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Materials Science: Elasticity and Structures
Explores the properties of materials, elasticity, crystal structures, and polymers.
Monte Carlo Simulations: Photon Gas & LJ Potential
Covers importance sampling, detailed balance, and Metropolis Monte Carlo simulations in photon gas and LJ systems.