Molecular Dynamics Courses and Certifications

Valence Labs

Scalable Molecular Simulation of Electrolyte Solutions with Quantum Chemical Accuracy

Explore advanced molecular simulation techniques for electrolyte solutions using neural network potentials and DFT, achieving quantum chemical accuracy and revealing novel insights in solution behavior.

• YouTube
• 1 hour 12 minutes
• On-Demand
• Free Video

Valence Labs

Stability-Aware Boltzmann Estimator Training of Neural Network Interatomic Potentials

Explore advanced neural network interatomic potentials for molecular dynamics simulations using Stability-Aware Boltzmann Estimator Training to enhance stability and accuracy across various systems and architectures.

• YouTube
• 1 hour 22 minutes
• On-Demand
• Free Video

Valence Labs

Accelerate Atomistic Simulations, Sampling, and Dynamics - Day 2

Explore advanced techniques for accelerating atomistic simulations, enhancing sampling methods, and optimizing dynamics in drug discovery research.

• YouTube
• 1 hour 1 minute
• On-Demand
• Free Video

Valence Labs

Training Neural Network Potentials: Bayesian and Simulation-based Approaches

Explore advanced techniques for training neural network potentials in molecular dynamics simulations, including data-efficient methods, experimental data integration, and uncertainty quantification for reliable results.

• YouTube
• 1 hour 4 minutes
• On-Demand
• Free Video

Valence Labs

Path Integral Stochastic Optimal Control for Sampling Transition Paths in Molecular Dynamics

Explore stochastic optimal control for sampling molecular transition paths, considering full geometry without relying on collective variables. Applicable to larger proteins like Polyproline and Chignolin.

• YouTube
• 1 hour 7 minutes
• On-Demand
• Free Video

Valence Labs

Benchmark and Critical Evaluation for ML Force Fields with Molecular Simulations

Explore benchmarking and critical evaluation of machine learning force fields in molecular simulations, focusing on realistic MD trajectories beyond force prediction accuracy.

• YouTube
• 1 hour 1 minute
• On-Demand
• Free Video

Valence Labs

ProtMD: Incorporating Conformation Flexibility for Drug Binding via Pretraining on MD Simulations

Explore ProtMD, a novel approach incorporating protein flexibility in drug binding predictions using molecular dynamics simulations and self-supervised learning techniques for improved accuracy.

• YouTube
• 44 minutes
• On-Demand
• Free Video

Valence Labs

Timewarp: Transferable Acceleration of Molecular Dynamics by Time-Coarsened Dynamics

Explore Timewarp: a transferable method for accelerating molecular dynamics simulations using normalizing flows, enhancing sampling efficiency for equilibrium properties of molecular systems.

• YouTube
• 55 minutes
• On-Demand
• Free Video

Valence Labs

Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics

Explore accelerated molecular dynamics simulation using Timewarp, a transferable AI method for efficient sampling of molecular systems and discovery of metastable states.

• YouTube
• 1 hour 15 minutes
• On-Demand
• Free Video

Valence Labs

PepFlow: Direct Conformational Sampling From Peptide Energy Landscapes

Explore PepFlow, a deep learning approach for direct conformational sampling of peptides. Learn about its modular design, hypernetwork integration, and applications in drug discovery.

• YouTube
• 56 minutes
• On-Demand
• Free Video

Valence Labs

Differentiable Simulations for Enhanced Sampling of Rare Events

Explore differentiable simulations for enhanced sampling of rare events in chemical reactions, focusing on path-integral optimization and improvements to standard DiffSim techniques.

• YouTube
• 41 minutes
• On-Demand
• Free Video

Valence Labs

Systematic Analysis of Biomolecular Conformational Ensembles with PENSA

Explore biomolecular conformational ensembles using PENSA. Learn systematic analysis techniques, featurization methods, and state-specific information quantification for efficient molecular mechanism determination.

• YouTube
• 51 minutes
• On-Demand
• Free Video

Cambridge Materials

Ab Initio Charge Transport of Ionic Fluids: Invariance Principles and Topological Invariants

Explore ab initio charge transport in ionic fluids, combining invariance principles and topological quantization to redefine oxidation numbers and electrical conductivity calculations.

• YouTube
• 26 minutes
• On-Demand
• Free Video

Cambridge Materials

Near-atomistic Modeling of Chromatin - Insights into Structure and Dynamics

Explore near-atomistic modeling of chromatin structure, folding pathways, and sol-gel transitions. Gain insights into genome organization and chromatin behavior under various conditions.

• YouTube
• 22 minutes
• On-Demand
• Free Video

Cambridge Materials

Probing Water-2D Material Interfaces: Quantum and Classical Simulations on Defective and Rough Surfaces

Explore quantum and classical simulations of water-2D material interfaces, focusing on defects and roughness in hexagonal boron nitride. Gain insights into wettability, slip length, and interfacial properties for desalination and sensing applications.

• YouTube
• 19 minutes
• On-Demand
• Free Video