2021 Annual Meeting

Session: Molecular Simulation and Modeling of Complex Molecules

Chair

Co-Chairs

Shi, K., Northwestern University

Presentations

08:00 AM

(435a) Fingerprinting Histone Tail Modifications at Atomistic Resolution in the Human Nucleosome
Piston, K., Nangia, S.

08:15 AM

(435b) Atomistic Simulations of RNA for Characterizing Folding Free Energy Surfaces
Zerze, G.

08:30 AM

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

08:45 AM

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

09:00 AM

(435e) Fast Prediction of Peptide-Surface Interaction without Massive Enhanced Sampling
Qi, X., Pfaendtner, J.

09:15 AM

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

09:30 AM

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

09:45 AM

(435h) Novel Model for Electrohydrodynamic Interactions of Polyelectrolytes.
Kopelevich, D., Butler, J.

10:00 AM

(435i) Calculating the Entropy of an Entangled Linear Polyethylene Melt Under Shear and Elongational Flows Via Atomistic Simulation
Nafar Sefiddashti, M. H., Khomami, B., Edwards, B.

10:15 AM

(435j) The Development of a Martini Coarse-Grained Model for Rosette Nanotubes
Karra, V., Hung, F., Fenniri, H.