A. Schug

Development of a scoring function for comparing simulated and experimental tumor spheroids

This paper develops a data-agnostic method to compare spatial features of tumor spheroids by defining features and metrics, and applies it to experimental and simulated spheroids.

Mechanical influences on in silico tumor evolution

This paper uses computational modeling to show that mechanical fluctuations in nutrient supply can accelerate tumor evolution by favoring low-adhesion cells.

The effect of salt on the dynamics of CoV-2 RBD at ACE2

The paper investigates how salt concentrations affect the stability of the CoV-2 RBD-ACE2 complex, finding that higher salt concentrations strengthen the binding.

Emerging Tumor Development by Simulating Single-cell Events

This paper simulates the growth of mm-sized tumors composed of 1.5 million cells to study cancer development, resource competition, and treatment responses.

Inhibition of Corona virus spike protein binding to ACE2

The paper uses molecular dynamics simulations to study how a hexapeptide inhibits the binding of the CoV-2 spike protein to ACE2, potentially preventing viral entry.

Refinement of protein structure via contact based potentials in replica exchange simulations

This study shows that contact-based potentials in replica exchange molecular dynamics improve protein structure refinement by guiding simulations toward native conformations.