6 papers
Path Sampling for Rare Events Boosted by Machine Learning
Porhouy Minh, Sapna Sarupria
The study by Jung et al. (Jung H, Covino R, Arjun A, et al., Nat Comput Sci. 3:334-345 (2023)) introduced Artificial Intelligence for Molecular Mechanism Discovery (AIMMD), a novel…
Thermodynamic Basis of Sugar-Dependent Polymer Stabilization: Informing Biologic Formulation Design
Praveen Muralikrishnan, Jonathan W. P. Zajac, Caryn L. Heldt +2
The stabilization of macromolecules is fundamental to developing biological formulations, such as vaccines and protein therapeutics. In this study, we employ coarse grained polymer…
Crystal Nucleation Kinetics and Mechanism: Influence of Interaction Potential
Porhouy Minh, Steven W. Hall, Ryan S. DeFever +1
Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundame…
Impact of Co-Excipient Selection on Hydrophobic Polymer Folding: Insights for Optimal Formulation Design
Jonathan W. P. Zajac, Praveen Muralikrishnan, Caryn L. Heldt +2
The stabilization of liquid biological products is a complex task that depends on the chemical composition of both the active ingredient and any excipients in solution. Frequently,…
Flipping Out: Role of Arginine in Hydrophobic Interactions and Biological Formulation Design
Jonathan W. P. Zajac, Praveen Muralikrishnan, Idris Tohidian +4
Arginine has been a mainstay in biological formulation development for decades. To date, the way arginine modulates protein stability has been widely studied and debated. Here, we…
LeaPP: Learning Pathways to Polymorphs through machine learning analysis of atomic trajectories
Steven W. Hall, Porhouy Minh, Sapna Sarupria
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happ…