2022 Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Co-Chair

Sundaravadivelu Devarajan, D., Texas Tech University

Presentations

08:00 AM

(233a) Symmetric Molecular Dynamics
White, A.

08:22 AM

(233b) An Extended-Ensemble Relative Entropy Approach to Sequence-Specific Coarse-Grained Models for Peptide Aggregation
Pretti, E., Shell, M. S.

08:38 AM

(233c) Drl Take the Wheel: Employing Deep Reinforcement Learning to Drive Vaccine Models
Faris, J., Orbidan, D., Petersen, B., Sprenger, K.

08:54 AM

(233d) Accelerated Kinetic Monte Carlo (kMC) Simulation and Density Functional Theory (DFT) to Predict Turn-over Frequencies in Heterogeneous Complex Catalytic Reactions
Pahari, S., Lee, C. H., Kwon, J.

09:10 AM

(233e) Towards the Elimination of Backmapping in Multiscale Simulations
Jackson, N.

09:26 AM

(233f) Implicit Heuristic Model Captures Electrostatic Features of Cell Membrane Environment
Samanta, R., Gray, J. J.

09:42 AM

(233g) Hamiltonian-Resolution Replica Exchange Improves Flexible Backbone Protein Docking By Mimicking Induced-Fit Pathways
Gray, J. J., Harmalkar, A.

09:58 AM

(233h) Modeling the Influence of Glycosylation on Protein Interaction
Faller, R., Harris, B., Huang, Y., Rollins, Z., McDonald, K. A., Nandi, S., Shah, P., George, S.

10:14 AM

(233i) Multiscale Molecular Modeling of Flory-Huggins ?-Parameter Calculation and Simulation of Structural Transformation of Photo-Regulated Multicompartment Micelle
Cho, J., Choi, J. I., Jang, S. S.