2021 Annual Meeting

Session: Molecular Simulation and Modeling of Complex Molecules

Chair

Co-Chairs

Kaihang Shi, Northwestern University

Presentations

08:00 AM

(435a) Fingerprinting Histone Tail Modifications at Atomistic Resolution in the Human Nucleosome
Kathryn Piston, Shikha Nangia

08:15 AM

(435b) Atomistic Simulations of RNA for Characterizing Folding Free Energy Surfaces
Gül Zerze

08:30 AM

(435c) The Dynamic Remodeling of Actin Filament Networks – a Multiscale Approach
Sriramvignesh Mani, Gregory A. Voth

08:45 AM

(435d) Distinct Effect of Water on Solvation and Structure of Lipase in Deep Eutectic Solvents Containing Protein Destabilizer and Stabilizers
Qi Qiao, Qing Shao, Jian Shi

09:00 AM

(435e) Fast Prediction of Peptide-Surface Interaction without Massive Enhanced Sampling
Xin Qi, Jim Pfaendtner

09:15 AM

(435f) Playing Bayesian Jigsaw with PDB Structures: Optimizing Rigid Body Representations for Integrative Modeling of Macromolecular Complexes
Tanmoy Sanyal, Andrej Sali, Brian T. Chait

09:30 AM

(435g) Coarse-Grained Molecular Dynamics Study of the Self-Assembly of Triblock Bolaamphiphiles with SAFT-? Mie CG Forcefield
Maziar Fayaz Torshizi, Erich Muller

09:45 AM

(435h) Novel Model for Electrohydrodynamic Interactions of Polyelectrolytes.
Dmitry Kopelevich, Jason Butler

10:00 AM

(435i) Calculating the Entropy of an Entangled Linear Polyethylene Melt Under Shear and Elongational Flows Via Atomistic Simulation
Mohammad Hadi Nafar Sefiddashti, Bamin Khomami, Brian Edwards

10:15 AM

(435j) The Development of a Martini Coarse-Grained Model for Rosette Nanotubes
Vyshnavi Karra, Francisco Hung, Hicham Fenniri