Water Under Molecular Crowding: From Femtosecond H-Bond Networks Dynamics to Biological Function.

Biomolecular Condensates, Crowding, and Membranes: The Role of Water Revealed with Advanced Fluorescence Microscopy and Phasor Analysis.

Traversing the free-energy pathways of intricate biomolecular processes Enhanced simulation development and applications

It is found that the conformation of a Trp and a Met near the flavin is crucial to modulate the rate-determining barrier, which differs significantly between the BlrB and AppA proteins.

Crowder Environments Control Interfacial Dynamics and Topological Stability in a Knotted Protein

Knotted proteins are unique biomolecules where backbone entanglement imposes intrinsic constraints on structure and dynamics. The interaction of such a topologically restrained protein with molecular crowders remains unexplored. Using molecular dynamics simulations, we investigate the effects of polyethylene glycol (...

Biomolecules under Pressure: Protein Phase Transitions from Folding to Misfolding, Aggregation, and Condensation

High hydrostatic pressure provides a unique and sensitive perturbation to protein structure, enabling direct measurement of volume changes associated with folding, misfolding, and assembly. Because pressure perturbs noncovalent forces while preserving covalent integrity, it reveals conformational intermediates that o...

Spatial Extent and Heterogeneity of Water at Phospholipid Membranes Revealed by Molecular Dynamics.

Traversing the free-energy pathways of intricate biomolecular processes Enhanced simulation development and applications