2022 Annual Meeting

Session: Recent Advances in Multiscale Methodologies

Chair

Co-Chair

Dinesh Sundaravadivelu Devarajan, Texas Tech University

Presentations

08:00 AM

(233a) Symmetric Molecular Dynamics
Andrew White

08:22 AM

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

08:38 AM

(233c) Drl Take the Wheel: Employing Deep Reinforcement Learning to Drive Vaccine Models
Jonathan Faris, Daniel Orbidan, Brenden Petersen, Kayla Sprenger

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
Silabrata Pahari, Chi-Ho Lee, Joseph Kwon

09:10 AM

(233e) Towards the Elimination of Backmapping in Multiscale Simulations
Nicholas Jackson

09:26 AM

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

09:42 AM

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

09:58 AM

(233h) Modeling the Influence of Glycosylation on Protein Interaction
Roland Faller, Bradley Harris, Yihan Huang, Zachary Rollins, Karen A. McDonald, Somen Nandi, Priya Shah, Steven George

10:14 AM

(233i) Multiscale Molecular Modeling of Flory-Huggins ?-Parameter Calculation and Simulation of Structural Transformation of Photo-Regulated Multicompartment Micelle
Jinwon Cho, Ji Il Choi, Seung Soon Jang