Concept

Molecular design software

Related lectures (32)

Drug Discovery: Computational Approaches

Explores the EXSCALATE4COV project, focusing on computational drug discovery for COVID-19 treatments and the collaboration between academia and industry.

Molecular Dynamics Basics

Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Self-organized growth at surfaces

Explores self-organized growth at surfaces and covers instrumentation, destructive exposure, manipulation with SIM, nanostructures, and thin film growth.

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.

Atomic-Scale Modeling: Introduction & Hands-On

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