J. V. Vermaas

The paper investigates how fungal cell wall remodeling in response to echinocandins leads to drug resistance by altering carbohydrate polymer assembly and physical properties.

This paper introduces an adaptive ensemble refinement method for protein structures using MDFF and RADICAL-Cybertools, improving correlation with cryo-EM density maps by 40%.

This paper introduces a method to refine molecular simulations using data-guided collective variables, showing improved free-energy estimates and structural accuracy compared to existing models.

This study uses molecular dynamics simulations to investigate how inhibitor binding affects the protonation states of histidines in SARS-CoV-2 main protease, showing their impact on structural stability and inhibitor binding.

This study creates GH5 cellulase hybrids from mesophilic and thermophilic parents to identify elements enhancing thermostability, finding improved thermal properties in some hybrids.