Molecular mechanics

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Related lectures (12)

Hybrid QM/MM Approaches

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

QM/MM Simulation: Blue Moon Ensemble Theory

Explores QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.

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.

Molecular Dynamics Simulations: Force Fields and Parameterization

Explores molecular dynamics simulations, emphasizing force fields, water models, and parameterization methods.

Atomistic Machine Learning: Physics and Data

Explores Atomistic Machine Learning, integrating physical principles into models to predict molecular properties accurately.

Classical Molecular Dynamics Simulations

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

Quantum Mechanics in QM/MM Simulations

Explores QM/MM simulations, enzyme reactions, ribozymes, and the CPMD code.

Untitled

Cellular Cytoskeleton Components

Explores cellular cytoskeleton components, including actin filaments and microtubules, and discusses solvent-free molecular dynamics and Monte Carlo simulations.

Density Functional Theory: Summary

Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.

Computational Protein Design

Covers the basics of computational protein design, highlighting the significance of energy functions and efficient search methods.

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