2021 Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Chair

Vashisth, H., University of New Hampshire

Co-Chairs

Minkara, M., Northeastern University
Gomez Gualdron, D., Colorado School of Mines

Presentations

08:00 AM

(588a) Efficient Measurement of Anharmonic Mechanical Properties of Crystals Using Normal-Mode Mapping

08:15 AM

(588b) Diabat Method for Polymorph Free Energies

08:30 AM

(588c) How to Quantify and Avoid Finite Size Effects in Computational Studies of Crystal Nucleation

08:45 AM

(588e) Improved Configurational Sampling By the the Introduction of Alchemical Variable in Metadynamics

09:00 AM

(588g) Configurational-Bias Monte Carlo Simulation to Predict the Supramolecular Self-Assemblies of Amphiphiles

09:15 AM

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

09:30 AM

(588i) Exploration of the Secondary Structure Peptoid Folding Landscape with Metadynamics