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Concept

Molecular modelling

Related lectures (30)

Generative Models: Advancements in Molecular Design

Explores the use of generative models for discovering novel molecules in molecular design.

Computational Molecular Design

Explores Computational Molecular Design, focusing on Mathematical Theory, High Performance Computing, and In Vivo Experiments, with an emphasis on quantum chemistry and electron dynamics.

Recovering dynamical properties: Path Integral Methods

Explores deconvolution of GLE spectra to predict and extract dynamical properties from MD.

Molecular Orbital Theory

Covers the concept of eigenfunctions of H as bases for irreducible representations and integrals.

Molecular Dynamics: Cement Materials Simulation MOOC: Sorption and transport in cementitious materials

Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.

Protein Folding Simulations Log in to Mediaspace to watch this video

Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.

Classical Molecular Dynamics Simulations Log in to Mediaspace to watch this video

Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.

Molecular Energy and Photons Log in to Mediaspace to watch this video

Covers molecular energy, photons, and their interactions in the electromagnetic spectrum.

Van der Waals Gas: Introduction Log in to Mediaspace to watch this video

Introduces the Van der Waals gas model for real fluids and its corrections to the ideal gas law.

Molecular Dynamics Simulations: Force Fields and Parameterization Log in to Mediaspace to watch this video

Explores molecular dynamics simulations, emphasizing force fields, water models, and parameterization methods.