Molecular Sciences: Software Solutions

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Related lectures (31)

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Interatomic Potentials for Materials

Explores advances in interatomic potentials for materials, focusing on accuracy, multi-scale modeling, and challenges in creating reactive potentials.

Protein Folding Simulations

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

Molecular Dynamics Simulations

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

Data Driven Science: MODNet Methodology

Explores the MODNet methodology for material property predictions, emphasizing feature selection and supervised learning.

Activated Events: Molecular Simulations

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

Atomic-Scale Modeling: Introduction & Hands-On

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

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

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

Predicting COVID-19 Therapeutic Mechanisms

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