2023 AIChE Annual Meeting

Session: Thermodynamics of Biomolecular Folding and Assembly

Chair

Gul Zerze, Princeton University

Co-Chair

Diwakar Shukla, University of Illinois At Urbana-Champaign

Presentations

03:30 PM

(515a) Effects of Single Atom Modifications on Protein-Ligand Interactions Studied Using Markov State Modeling
Sumit Sharma, Ramin Mehrani, Jagannath Mondal

03:46 PM

(515b) Simulations Uncovering the Role of Disease Related Mutants in TDP-43 Self-Assembled Fibrils
Phanourios Tamamis, Georgios Archontis, Xenophon Xenophontos

04:02 PM

(515c) Improved Theories of Cooperative Folding of Oligomers and Demonstrations in Coarse-Grained Models
Michael R. Shirts, Christopher Walker, Theodore L. Fobe, Sarah Mellett

04:18 PM

(515d) Thermodynamics of Type IVb Pili Proteins on Graphene-Cu(111) and Defective Graphene-Cu(111) Interfaces Via Molecular Simulation
Sourav Verma, Kenneth M. Benjamin

04:34 PM

(515e) Modeling the Influence of Glycosylation on the Sars Cov 2 Spike Protein
Roland Faller, Priya Shah, Somen Nandi, Karen A. McDonald, Shiaki Minami, Anugraha Thyagatur Kidigannappa

04:50 PM

(515f) Assemblies of Multi-Component Intrinsically Disordered Proteins and Their Spatial Organization
Tong Gao, Yaxin An

05:06 PM

(515g) Stabilizing Insulin and Lysozyme Against Thermal Denaturation through Pegylation: Insights from Molecular Dynamics Simulations
Yinhao Jia, Janani Sampath

05:22 PM

(515h) In silico Studies of the solvation Effects As the Main Stabilizer of the Double Helix Structure of DNA
Arthur A. Gonzales, Alexis Azucena

05:38 PM

(515i) Quantifying Peptide Configurational Landscapes and Aggregation through Sequence-Transferable Bottom-up Coarse-Grained Models
Evan Pretti, M. Scott Shell