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Concept

Molecular design software

Related lectures (32)

Quantum Chemistry Fundamentals

Introduces the fundamentals of quantum chemistry, including Hartree-Fock wavefunctions and density functional theory.

Quantum Diffusion in Liquids

Explores quantum diffusion in liquids, comparing RPMD with classical methods and analyzing the vibrational spectrum of liquid water.

Classical Molecular Dynamics: Simulation Setup

Explores classical molecular dynamics and simulation setup with variables and interactions.

Constraints in Molecular Dynamics: General Method and SHAKE Algorithm

Covers the general method and SHAKE algorithm for constraints in Molecular Dynamics.

Constraints in Molecular Dynamics: Introduction

Discusses the importance of freezing fast vibrations in Molecular Dynamics simulations to follow physical phenomena over longer timescales.

Protein folding: energy landscapes and molecular dynamics

Covers protein folding, from molecular dynamics to sequence design criteria and the challenges of the energy landscape.

Equilibrium GLE sampling

Explores optimizing Equilibrium GLE sampling efficiency and custom-tailored thermostats in atomistic modeling.

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 Dynamics Basics Log in to Mediaspace to watch this video

Covers the fundamentals of Molecular Dynamics, including the Ergodic Hypothesis, force fields, and periodic boundary conditions.

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.

Advanced General Chemistry: Organic Part Log in to Mediaspace to watch this video

Explores advanced organic chemistry topics, including acidity, molecular models, and resonance stabilization.

Atomic-Scale Modeling: Introduction & Hands-On Log in to Mediaspace to watch this video

Offers a hands-on introduction to atomic-scale modeling through Jupyter notebooks, focusing on fundamental materials science concepts.