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
Phanourios Tamamis, Madeline Demny, Anukool A. Bhopatkar, Rakez Kayed, Anastasia Vlachou

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
Thiago Jose Pinheiro Dos Santos, Arjun Valiya Parambathu, Dilip Asthagiri, Philip Singer, Walter Chapman, George J. Hirasaki

01:00 PM

(465c) Determining Stable Dimeric Configurations of Proteins Using Molecular Simulations
Ramin Mehrani, Jagannath Mondal, Hemant Nagar, Sumit Sharma

01:15 PM

(465d) Multiscale Computational Calculations for Ceiling Temperature of Ring Opening Polymerization
Xiaoyang Liu, Shivani Kozarekar, Alexander Shaw, Linda Broadbelt

01:30 PM

(465e) Developing Forcefield Parameters for Peptoid Oligomers to Analyze Secondary Structure Formation
Erik Santiso, Rakshit Jain, Carol Hall

01:45 PM

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