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Lecture

Activated Events: Molecular Simulations

Related lectures (31)

Molecular Simulation at CECAM: Celebrating 50 Years

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

Berni Alder Prize: Celebrating 50 Years of CECAM

Commemorates 50 years of CECAM and the Berni J. Alder CECAM Prize, covering milestones in computational methods, quantum mechanics, slip motion, and more.

Efficient Stochastic Numerical Methods

Explores efficient stochastic numerical methods for modeling and learning, covering topics like the Analytical Engine and kinase inhibitors.

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 under constraints

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

Laplacian Solvers

Explores Laplacian solvers, covering approximate solutions, applications, error conversion, and theoretical advancements in computational methods.

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.

Molecular Interactions in Biomolecules

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

Periodic Table and Stoichiometry

Covers the periodic table, atomic properties, isotopes, stoichiometry, and chemical reactions, explaining their relationships and principles.

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.

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

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

Path Integral Methods: Efficient Energy Estimators

Covers advanced path integral methods for deriving efficient energy estimators in molecular dynamics simulations.

Hybrid QM/MM Approaches

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

Predicting COVID-19 Therapeutic Mechanisms

Explores computational methods to predict COVID-19 therapeutic mechanisms through drug repurposing and machine learning.

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.

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.

Catalytic Radical Processes: Asymmetric Synthesis of Cyclobutanones

Covers a novel catalytic radical process for asymmetric synthesis of cyclobutanones.

BDEs as a Measure of Radical Stability

Explores bond dissociation energies as a measure of radical stability and the impact of substituents on BDE values.

Molecular dynamics and integrators

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

Computational Quantum Physics

Explores computational methods in quantum physics, emphasizing exact diagonalization and space discretization techniques.