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
Faris, J., Sprenger, K. G.

08:15 AM

(629b) Kinetics without Dynamics: Reactive Coarse-Graining with a Real Time Coordinate
Sathyaseelan, V., Gilley, D., Savoie, B.

08:30 AM

(629c) On Modeling the (De)Polymerization of Hyperbranched Polyesters
Coile, M. W., Shaw, A., Vangala, S. P. K., Shi, C., Chen, E. Y. X., Broadbelt, L. J.

08:45 AM

(629d) Mechanistic Insights into the Effect of Surface Charge Oscillation on Ammonia Synthesis from First Principles Kinetic Simulations
Daga, R., Gaillard, U., Neurock, M.

09:00 AM

(629e) Resolution of the Minimum Free Energy Pathway of Integrin Activation Using Generative Modeling and Finite Temperature String Method
Dasetty, S., Coffman, R., Bidone, T. C., Ferguson, A.

09:15 AM

(629f) Application of Graph Neural Network in Accurate Prediction of Force Chain Network in Dense Suspensions
Singh, A., Maia, J., Aminimajd, A.

09:30 AM

(629g) Holistic Framework for Coarse-Graining and Back-Mapping through Active Subspace Learning
Wojnar, A., Pike, L., Bandy, L., Pankavich, S., Pak, A. J.

09:45 AM

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

10:00 AM

(629i) Transferable Protein Sidechain Backmappings Amenable to Reweighting
Monroe, J.

10:15 AM

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