Lectures related to Docking (molecular)

Activated Events: Molecular Simulations

Explores molecular simulations, enhanced sampling techniques, reaction coordinates, and rare event sampling methods in complex systems.

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.

Drug Discovery: Computational Approaches

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

Sampling Algorithms for Constrained Systems

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

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.

Molecular Energy and Photons

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

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.

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.

Hsp70 Molecular Chaperones: Conformational Flexibility and Function

Explores the conformational and functional flexibility of Hsp70 molecular chaperones, focusing on folding intermediates and the Hsp70 functional cycle.

Enantioselective C-H Activation

Explores enantioselective C-H activation reactions using Cu, Rh, and Ni catalysts for functionalization of olefins, alkynes, and alkenes.

DNA Damage Response

Explores experiments on DNA damage response, protein-DNA interactions, and cell cycle consequences.

Self-organized growth at surfaces

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

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.

Quantum Molecular Simulations

Explores ab initio path integral molecular dynamics simulations, focusing on nuclear quantum effects and their impact on various systems.

Synthetic Biology: Engineering Living Systems

Explores synthetic biology, emphasizing protein engineering, gene circuits, and cellular design for diverse applications.

Protein Aggregation Mechanisms: C. elegans Model Insights

Delves into protein aggregation mechanisms using C. elegans, covering misfolding, aggregation pathways, kinetics, chaperones, and stochastic nucleation.

Machine-learned force fields for molecular simulation

Explores machine-learned force fields for accurate molecular simulations and the solution of the electronic Schrödinger equation.

Path Integral Molecular Dynamics: Quantum Mechanics Applications

Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.

Molecular Simulation at CECAM: Celebrating 50 Years

Celebrates 50 years of CECAM by exploring molecular and materials simulation.