2021 Annual Meeting

Session: Thermodynamics and Transport Properties General Session: Live Q&A with Authors of Recorded Talks from Week 1

Chair

Jindal Shah, Oklahoma State University

Co-Chair

Andrew Paluch, Miami University

Presentations

03:30 PM

(815b) Virtual Q&A: Bridging Statistical Inference and Stochastic Modeling to Shed Light on Gene Regulation
Elizabeth Read

03:38 PM

(815c) Virtual Q&A: Conformational Landscape of Amyloidal Polypeptides
Amir H. Saali, Josh Agustin, Josh Agustin, Harry Ooi, Boris Haimov, Simcha Srebnik

03:46 PM

(815d) Virtual Q&A: Playing Bayesian Jigsaw with PDB Structures: Optimizing Rigid Body Representations for Integrative Modeling of Macromolecular Complexes
Tanmoy Sanyal, Brian T. Chait, Andrej Sali

03:54 PM

(815e) Virtual Q&A: Free Energy Contributions to Template-Assisted Self-Assembly of Sub-10 Nm Particles from Steered Molecular Dynamics Simulations
Zhen Luo, Shafigh Mehraeen

04:02 PM

(815f) Virtual Q&A:  Molecular Simulations to Compute the Dimerization Free Energy of Interferon Regulatory Factor Proteins and Effects of Binding of Ligands on the Dimerization.
Ramin Mehrani, Sumit Sharma

04:10 PM

(815g) Virtual Q&A: Multi-Scale Modeling of Amine-Based Water-Free Solvents for CO2 Capture
Ismail Alkhatib, Daniel Bahamon, Omar Khalifa, Lourdes Vega

04:18 PM

(815h) Virtual Q&A:  Predicting the Temperature Dependence of Sucrose and ?-Glycine Aqueous Solubility from Thermodynamic Data Measured at a Single Temperature
Andrew Manson, Andrew Coll, Leo Lue, Jan Sefcik

04:26 PM

(815i) Vitual Q&A:  Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure
Christopher Walker, Garrett Meek, Michael Shirts

04:34 PM

(815j) Virtual Q&A:  Self-Assembling of a Non-Additive Mixture of Patchy Particles with Engineerable Energetic and Entropic Interactions
Isabela Quintela Matos, Fernando Escobedo

04:42 PM

(815k) Virtual Q&A:  Development and Benchmarking of Small Molecule Force Fields in the Open Force Field Initiative
John Chodera, Michael K. Gilson, David L. Mobley, Michael Shirts

04:50 PM

(815l) Virtual Q&A:  Elucidating Mechanisms of Substrate Transport in Neurotransmitter Transporters
Diwakar Shukla

04:58 PM

(815m) Virtual Q&A: Phase Transition and Criticality of Methane Confined in Nanopores
Huan Yang, Xingdong Qiu, Morteza Dejam, Sugata P. Tan, Hertanto Adidharma

05:06 PM

(815n) Virtual Q&A: Molecular Dynamics Study for the Enhancement of Carbon Dioxide Exchange in Methane Hydrates.
Kavya Tadepalli, Rajnish Kumar

05:14 PM

(815o) Virtual Q&A:  The Behavior of Isopropanol in Nu-1000 MOF: Experiments and Molecular Dynamics Simulations
Madeleine Oliver, Liangliang Huang, Yao An, Yue Wu

05:22 PM

(815p) Virtual Q&A:  Directed Assembly and Motion of Patterns in Active Matter
Caroline Desgranges, Jerome Delhommelle

05:30 PM

(815q) Virtual Q&A:  Free Energy Simulations Along Entropic Pathways: Sampling Phase Transitions at the Nanoscale
Caroline Desgranges, Jerome Delhommelle

05:38 PM

(815r) Virtual Q&A:  Coarse-Grained Molecular Dynamics Study of the Self-Assembly of Triblock Bolaamphiphiles with SAFT-? Mie CG Forcefield
Maziar Fayaz Torshizi, Erich Muller

05:46 PM

(815s) Virtual Q&A;  Peptide Framework for Screening the Effects of Amino Acids on Assembly
Seren Hamsici, Andrew White, Handan Acar