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Concept

Molecular design software

Related lectures (32)

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 under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Time-Dependent Schrödinger Equation: Basis Set Solutions

Explores basis set solutions for the time-dependent Schrödinger equation with a time-dependent Hamiltonian, including special cases like Gaussian wave packets.

Computer Simulation: Early Days and Monte Carlo Method

Explores the early days of computer simulation, focusing on the Monte Carlo method and its evolution in scientific research.

Generative Models: Advancements in Molecular Design

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

Sampling Algorithms for Constrained Systems

Explores sampling algorithms for constrained systems, emphasizing the work of Benedict Leimkuhler from the University of Edinburgh.

Car-Parrinello molecular dynamics

Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.

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.

Molecular dynamics and integrators

Explores molecular dynamics, integrators, trajectory generation, and error monitoring in atomistic modeling.

Advanced Organic Chemistry II

Covers advanced topics in organic chemistry, focusing on stereochemistry and reaction mechanisms.

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.

Modeling Biomolecular Simulations and Experiments

Explores the evolution of biomolecular simulations, emphasizing accurate models, increased sampling, and the transformative role of simulations in predicting experimental outcomes.

Computational Molecular Design: Mathematical Theory, High Performance Computing, In Vivo Experiments

Explores Computational Molecular Design, emphasizing Mathematical Theory, High Performance Computing, and In Vivo Experiments.

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

Delves into uncertainty quantification in molecular dynamics, focusing on aerospace materials, modeling decisions, and coarse-grained dynamics.

Quasi-Stationary Distribution: Molecular Dynamics Modeling

Explores the quasi-stationary distribution approach in molecular dynamics modeling, covering Langevin dynamics, metastability, and kinetic Monte Carlo models.

Molecular Dynamics: Liquid Argon Simulation

Covers the molecular dynamics simulation of liquid argon using Lennard-Jones potential and focuses on equilibration and velocity distribution at equilibrium.

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.