2023 AIChE Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Co-Chair

Alexander J. Pak, Colorado School of Mines

Presentations

03:30 PM

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

03:45 PM

(545b) Accelerating Molecular Dynamics with Field-Theoretic Simulations
Joshua Lequieu

04:00 PM

(545c) Generative Model Assisted Sampling of Multiscale Dynamical Systems
Ellis R. Crabtree, Juan Bello-Rivas, Andrew Ferguson, Ioannis G. Kevrekidis

04:15 PM

(545d) Multi-Scale Approach to Predict Tunable Organic-Inorganic Nanoparticle Self-Assembly
Jim Pfaendtner, Xin Qi, Brandi Cossairt, François Baneyx, Jaehun Chun, Christopher J. Mundy

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
Evan Gildernew

04:45 PM

(545f) Multiscale Simulations of Monoclonal Antibodies in High Concentration Formulations
Christina Bergonzo, Harold Hatch, Vincent K. Shen, Violetta Burns Casamayor, Guangcui Yuan, Alexander V. Grishaev, Yun Liu

05:00 PM

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

05:15 PM

(545h) Multiscale Modeling of Stratum Corneum Lipids to Understand the Barrier Function of Skin
Clare McCabe, Chloe Frame, Christopher Iacovella, Annette Bunge, Parashara Shamaprasad

05:30 PM

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

05:45 PM

(545j) Developing a Bottom-up Coarse-Grained Model for Sequence-Specific Polypeptoids
Daniela Rivera Mirabal, Sally Jiao, Audra DeStefano, Shawn Mengel, Evan Pretti, Rachel Segalman, M. Scott Shell