2023 AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Co-Chair

Pak, A. J., Colorado School of Mines

Presentations

03:30 PM

(545a) Expanding Density-Correlation Machine Learning Formalisms for Anisotropic Particles and Hierarchical Systems
Cersonsky, R.

03:45 PM

(545b) Accelerating Molecular Dynamics with Field-Theoretic Simulations
Lequieu, J.

04:00 PM

(545c) Generative Model Assisted Sampling of Multiscale Dynamical Systems
Crabtree, E. R., Bello-Rivas, J., Ferguson, A., Kevrekidis, I. G.

04:15 PM

(545d) Multi-Scale Approach to Predict Tunable Organic-Inorganic Nanoparticle Self-Assembly
Pfaendtner, J., Qi, X., Cossairt, B., Baneyx, F., Chun, J., Mundy, C. J.

04:30 PM

(545e) Finite Element Modeling of Atmospheric Water Extraction By Way of Highly Porous Adsorbents: A Roadmap for Solver Construction with Model Factor Sensitivity Screening
Gildernew, E.

04:45 PM

(545f) Multiscale Simulations of Monoclonal Antibodies in High Concentration Formulations
Bergonzo, C., Hatch, H., Shen, V. K., Burns Casamayor, V., Yuan, G., Grishaev, A. V., Liu, Y.

05:00 PM

(545g) Flexible Backbone Membrane-Associated Protein Docking Improves Its Performance on Expanded Transmembrane-Protein Complex Datasets.
Samanta, R., Harmalkar, A., Gray, J. J.

05:15 PM

(545h) Multiscale Modeling of Stratum Corneum Lipids to Understand the Barrier Function of Skin
McCabe, C., Frame, C., Iacovella, C., Bunge, A., Shamaprasad, P.

05:30 PM

(545i) Separation of Enthalpic and Entropic Contributions to Coarse-Grained Potentials for Resolving Dynamics Using the Iterative Boltzmann Inversion (IBI) Method
Phelan, F. Jr., Johnson, L.

05:45 PM

(545j) Developing a Bottom-up Coarse-Grained Model for Sequence-Specific Polypeptoids
Rivera Mirabal, D., Jiao, S., DeStefano, A., Mengel, S., Pretti, E., Segalman, R., Shell, M. S.