Hydration water on the surface of a protein is thought to mediate the thermodynamics of
protein–ligand interactions. For hydration water to play a role beyond modulating global …

In this molecular dynamics simulation study, we analyze the local structural and dynamic
properties of water hydrating the protein ubiquitin on a spatial grid with 1 Å resolution. This …

For proteins in solvent mixtures, the relative abundances of each solvent in their solvation
shell have a critical impact on their properties. Preferential solvation of a series of proteins in …

Understanding molecular interactions and dynamics of proteins and DNA in a cell-like
crowded environment is crucial for predicting their functions within the cell. Noncanonical G …

Using a derivative of the vitamin biotin labeled with a transition-metal carbonyl vibrational
probe in a series of aqueous N, N-dimethylformamide (DMF) solutions, we observe a striking …

2, 2, 2-Trifluoroethanol (TFE) is one of the fluoroalcohols that have been known to induce
and stabilize an open helical structure in many proteins and peptides. The current study has …

In aqueous binary solvents with fluorinated alcohols, 2, 2, 2-trifluoroethanol (TFE) and 1, 1,
1, 3, 3, 3-hexafluoroisopropanol (HFIP), and aliphatic alcohols, ethanol (EtOH) and 2 …

Two fundamental challenges of simulating biologically relevant systems are the rapid
calculation of the energy of solvation and the trajectory length of a given simulation. The …

MD simulations of the peptide Trp-cage dissolved in 28% hexafluoroisopropanol (HFIP)-
water have been carried out at 298 K with the goal of exploring peptide hydrogen–solvent …

Alcohol/alkane solutions widely used in chemical synthesis and as transportation fuels are
highly non-ideal due to the nanoscale clustering of the amphiphilic alcohol molecules within …