2021 Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Chair

Harish Vashisth, University of New Hampshire

Co-Chairs

Mona Minkara, Northeastern University
Diego Gomez Gualdron, Colorado School of Mines

Presentations

08:00 AM

(588a) Efficient Measurement of Anharmonic Mechanical Properties of Crystals Using Normal-Mode Mapping
Sabry G. Moustafa, Andrew Schultz, David Kofke

08:15 AM

(588b) Diabat Method for Polymorph Free Energies
Kartik Kamat, Baron Peters

08:30 AM

(588c) How to Quantify and Avoid Finite Size Effects in Computational Studies of Crystal Nucleation
Sarwar Hussain, Amir Haji-Akbari

08:45 AM

(588e) Improved Configurational Sampling By the the Introduction of Alchemical Variable in Metadynamics
Wei-Tse Hsu, Pascal Merz, Giovanni Bussi, Michael Shirts

09:00 AM

(588g) Configurational-Bias Monte Carlo Simulation to Predict the Supramolecular Self-Assemblies of Amphiphiles
Silabrata Pahari, Mustafa Akbulut, Joseph Kwon

09:15 AM

(588h) Bypassing Backmapping By Learning the Noise of Electronically Coarse-Grained Models
Nicholas Jackson

09:30 AM

(588i) Exploration of the Secondary Structure Peptoid Folding Landscape with Metadynamics
Sarah Alamdari, Kaylyn Torkelson, Xiaoqian Wang, Jim Pfaendtner