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
Moustafa, S. G., Schultz, A., Kofke, D.

08:15 AM

(588b) Diabat Method for Polymorph Free Energies
Kamat, K., Peters, B.

08:30 AM

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

08:45 AM

(588e) Improved Configurational Sampling By the the Introduction of Alchemical Variable in Metadynamics
Hsu, W. T., Merz, P., Bussi, G., Shirts, M.

09:00 AM

(588g) Configurational-Bias Monte Carlo Simulation to Predict the Supramolecular Self-Assemblies of Amphiphiles
Pahari, S., Akbulut, M., Kwon, J.

09:15 AM

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

09:30 AM

(588i) Exploration of the Secondary Structure Peptoid Folding Landscape with Metadynamics
Alamdari, S., Torkelson, K., Wang, X., Pfaendtner, J.