2024 AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Contributions describing recent advances in the application of multi-scale methodologies methods to any target area.

Chair

Co-Chairs

Presentations

08:00 AM

(629a) Modeling Affinity Maturation to Recapitulate Germinal Center Dynamics and Resulting Antibody Sequences Against Sars-CoV2 and HIV
Jonathan Faris, Kayla G. Sprenger

08:15 AM

(629b) Kinetics without Dynamics: Reactive Coarse-Graining with a Real Time Coordinate
Vignesh Sathyaseelan, Dylan Gilley, Brett Savoie

08:30 AM

(629c) On Modeling the (De)Polymerization of Hyperbranched Polyesters
Matthew W. Coile, Alexander Shaw, Sai Phani Kumar Vangala, Changxia Shi, Eugene Y.-X Chen, Linda Broadbelt

08:45 AM

(629d) Mechanistic Insights into the Effect of Surface Charge Oscillation on Ammonia Synthesis from First Principles Kinetic Simulations
Rajat Daga, Ulrick Gaillard, Matthew Neurock

09:00 AM

(629e) Resolution of the Minimum Free Energy Pathway of Integrin Activation Using Generative Modeling and Finite Temperature String Method
Siva Dasetty, Robert Coffman, Tamara C. Bidone, Andrew Ferguson

09:15 AM

(629f) Application of Graph Neural Network in Accurate Prediction of Force Chain Network in Dense Suspensions
Abhinendra Singh, Joao Maia, Armin Aminimajd

09:30 AM

(629g) Holistic Framework for Coarse-Graining and Back-Mapping through Active Subspace Learning
Anna Wojnar, Logan Pike, Leah Bandy, Stephen Pankavich, Alexander J. Pak

09:45 AM

(629h) Coulomb without Ewald: Accelerating Charged Molecular Dynamics with Field-Theoretic Simulations
Joshua Lequieu

10:00 AM

(629i) Transferable Protein Sidechain Backmappings Amenable to Reweighting
Jacob Monroe

10:15 AM

(629j) Flexible Membrane Protein Docking and Design with Biologically Realistic Implicit Membrane Models.
Rituparna Samanta