2021 Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Mahynski, N., National Institute of Standards & Technology

Co-Chair

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

01:19 PM

(330d) A Multiscale Approach to Analyzing the Van Hove Correlations of Water

01:32 PM

(330e) Revealing Mechanisms of Pinholin Activation through Thermodynamic Integration and Mutational Analysis

01:45 PM

(330f) Drug Resistance Predictions Based on Non-Equilibrium Alchemical Calculations

01:58 PM

(330h) Variational Autoencoders As a Unifying Framework for Molecular Coarse Graining, Back-Mapping, and on-the-Fly Learning of Efficient Monte Carlo Moves

02:11 PM

(330i) Temperature-Transferable Coarse-Grained Modeling with Relative Entropy

02:24 PM

(330j) Replica Exchange and Backbone Sampling Methods Improve Protein-Protein Docking By Mimicking Induced-Fit Pathways

02:37 PM

(330g) [Invited Talk] a Multiscale Simulation Approach for Formulation Design: Using Bottom-up Coarse Graining to Bridge All-Atom and Field Theory Simulations