Simulation of Nucleation and Growth Of ALD Phosphorus for Doping of Advanced FinFETs
Surface Etching, Chemical Modification and Characterization of Silicon Nitride and Silicon Oxide – Selective Functionalization of Si3N4 and SiO2
Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)
Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Testing the Conformational Hypothesis of Passive Membrane Permeability Using Synthetic Cyclic Peptide Diastereomers
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition
Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations
The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand
Interactions Between Hofmeister Anions and the Binding Pocket of a Protein
Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding
Case Studies in Molecular Dynamics and Enhanced Sampling Methods
MAR 18, 2016
Case Studies in Molecular Dynamics and Enhanced Sampling Methods
Speaker: Davide Branduardi, Applications Scientist
Key Highlights:
- Introduction to Metadynamics
- Application to p38-alpha glycine flip
- Applications to small molecules conformational sampling
- Applications to small molecules membrane permeability
- Beyond metadynamics