Concept

Molecular modelling

Related lectures (30)

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

Molecular dynamics under constraints

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

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.

Protein Folding Simulations

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

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.

Molecular dynamics and integrators

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

Hierarchical Multi-scale Modeling of Molecular Systems

Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.

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.

QM/MM Hybrid Methods

Explores the integration of quantum mechanics and molecular mechanics in computational chemistry using CP2K software.

Molecular Dynamics Simulations

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

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.

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.

Sampling Algorithms for Constrained Systems

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

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.

Molecular Interactions in Biomolecules

Covers the essentials of life, energetic principles, and molecular interactions in biomolecules, focusing on noncovalent forces.

Large-Scale Computing Future

Explores large-scale computing, excitation processes in molecules, and the importance of accurate correlation energies in chemistry.

Classical Molecular Dynamics Simulations

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

Advanced Organic Chemistry II

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

Hybrid QM/MM Approaches

Covers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.