2020 Virtual AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Co-Chairs

Harish Vashisth, University of New Hampshire
Diego Gomez Gualdron, Colorado School of Mines

Presentations

08:15 AM

(31b) Using Derivative Information from Molecular Simulations to Enhance Predictions of Structural Properties across State Conditions
Jacob I. Monroe, Harold Hatch, Nathan Mahynski, M. Scott Shell, Vincent K. Shen

08:30 AM

(31d) Using Advanced Sampling Techniques to Study Solute and Ion Transport through Semipermeable Membranes
Amir Haji-Akbari, Brian Shoemaker

08:45 AM

(31e) An Efficient Method to Calculate the Diffusivity of Non-Spherical Molecules in Nanoporous Materials
Musen Zhou, Jianzhong Wu

09:30 AM

(31h) Investigating Path Sampling Techniques on Complex Energy Landscapes to Study Nucleation
Sapna Sarupria, Steven Hall, Jutta Rogal, Grisell Diaz Leines

09:45 AM

(31i) Coupling Enhanced Sampling with Monte Carlo Techniques Improves Flexible-Backbone Protein Docking
Ameya Harmalkar, Jeffrey J. Gray

10:00 AM

(31j) Computational Reverse-Engineering Analysis for Scattering Experiments of Assembled Binary Colloidal Particle Mixtures
Christian Heil, Arthi Jayaraman