2021 Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Nathan Mahynski, 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
Shikha Nangia, Nandhini Rajagopal

12:43 PM

(330b) Exploring Non-Biological Foldamer Secondary Structure Using Tuneable Coarse-Grained Models
Christopher Walker, Theodore Fobe, Michael Shirts

12:56 PM

(330c) [Invited Talk] Improving Accuracy of Systematic Coarse-Grained Simulations
Andrew White

01:19 PM

(330d) A Multiscale Approach to Analyzing the Van Hove Correlations of Water
Matthew W. Thompson, Ray Matsumoto, Peter Cummings, Van Quan Vuong, Weiwei Zhang, Stephan Irle, Paul R.C. Kent, Adri C.T van Duin, Yuya Shinohara, Takeshi Egami

01:32 PM

(330e) Revealing Mechanisms of Pinholin Activation through Thermodynamic Integration and Mutational Analysis
Ted Kalbfleisch, Vance Jaeger

01:45 PM

(330f) Drug Resistance Predictions Based on Non-Equilibrium Alchemical Calculations
Matteo Aldeghi, Vytautas Gapsys, Bert de Groot

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
Jacob I. Monroe, Vincent K. Shen

02:11 PM

(330i) Temperature-Transferable Coarse-Grained Modeling with Relative Entropy
Evan Pretti, M. Scott Shell

02:24 PM

(330j) Replica Exchange and Backbone Sampling Methods Improve Protein-Protein Docking By Mimicking Induced-Fit Pathways
Ameya Harmalkar, Jeffrey J. Gray, Sai Pooja Mahajan

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
My Nguyen, Nicholas Sherck, Brian Yoo, Stephan Kohler, Joshua Speros, Kris Delaney, M. Scott Shell, Glenn H. Fredrickson, Kevin Shen