2023 AIChE Annual Meeting

Session: Molecular Simulation and Modeling of Complex Molecules

Chair

Co-Chairs

Presentations

12:30 PM

(465a) Molecular Dynamics Simulations Uncovering the Key Stabilizing Interactions in the p53 Tetramerization Domain
Tamamis, P., Demny, M., Bhopatkar, A. A., Kayed, R., Vlachou, A.

12:45 PM

(465b) A New Scientific Approach to Interpret NMR Relaxation Response Using Molecular Dynamics Simulations: A Molecular Probe of Material Properties and MRI Contrast Agents
Pinheiro Dos Santos, T. J., Valiya Parambathu, A., Asthagiri, D., Singer, P., Chapman, W., Hirasaki, G. J.

01:00 PM

(465c) Determining Stable Dimeric Configurations of Proteins Using Molecular Simulations
Mehrani, R., Mondal, J., Nagar, H., Sharma, S.

01:15 PM

(465d) Multiscale Computational Calculations for Ceiling Temperature of Ring Opening Polymerization
Liu, X., Kozarekar, S., Shaw, A., Broadbelt, L.

01:30 PM

(465e) Developing Forcefield Parameters for Peptoid Oligomers to Analyze Secondary Structure Formation
Santiso, E., Jain, R., Hall, C.

01:45 PM

(465f) Decay of Mechanically Driven Axial Counter-Current in a High Speed Rotating Cylinder Using Dsmc Simulations
Pradhan, D. S.