31 Recent Advances in Molecular Simulation Methods

Monday, November 16, 2020: 8:00 AM - 9:00 AM
Computational Molecular Science and Engineering Forum (21) (PreRecorded+)

Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems

Sponsor:
Computational Molecular Science and Engineering Forum
Co-chairs:
Harish Vashisth Email: harish.vashisth@unh.edu
Diego Gomez Gualdron Email: dgomezgualdron@mines.edu


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


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


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


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


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


(31j) Computational Reverse-Engineering Analysis for Scattering Experiments of Assembled Binary Colloidal Particle Mixtures
Christian Heil and Arthi Jayaraman
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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