Recent Advances in Multiscale Methodologies | AIChE

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Recent Advances in Multiscale Methodologies

Chair(s)

Mahynski, N., National Institute of Standards & Technology

Co-chair(s)

Presentations

12:30 PM
(330a) Developing Multiscale Models of the Blood-Brain Barrier Interface for the Treatment of Alzheimer's Disease
12:43 PM
(330b) Exploring Non-Biological Foldamer Secondary Structure Using Tuneable Coarse-Grained Models
12:56 PM
(330c) [Invited Talk] Improving Accuracy of Systematic Coarse-Grained Simulations
1:19 PM
(330d) A Multiscale Approach to Analyzing the Van Hove Correlations of Water
1:32 PM
(330e) Revealing Mechanisms of Pinholin Activation through Thermodynamic Integration and Mutational Analysis
1:45 PM
(330f) Drug Resistance Predictions Based on Non-Equilibrium Alchemical Calculations
1:58 PM
(330h) Variational Autoencoders As a Unifying Framework for Molecular Coarse Graining, Back-Mapping, and on-the-Fly Learning of Efficient Monte Carlo Moves
2:11 PM
(330i) Temperature-Transferable Coarse-Grained Modeling with Relative Entropy
2:24 PM
(330j) Replica Exchange and Backbone Sampling Methods Improve Protein-Protein Docking By Mimicking Induced-Fit Pathways
2:37 PM
(330g) [Invited Talk] a Multiscale Simulation Approach for Formulation Design: Using Bottom-up Coarse Graining to Bridge All-Atom and Field Theory Simulations

Topics 

Computational Molecular Engineering

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Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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