Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

Molecular permeation through lipid membranes is a fundamental biological process that is
important for small neutral molecules and drug molecules. Precise characterization of free …

Peptide‐based drugs offer high specificity, potency, and selectivity. However, their inherent
flexibility and differences in conformational preferences between their free and bound states …

Most processes at the water–membrane interface often involve protonation events in
proteins or peptides that trigger important biological functions and events. This is the …

The energy-representation theory of solutions is developed to address the dissolution of a
molecule in homogeneous fluid as well as the partitioning into such nanoscale structures as …

Decades of hardware, methodological, and algorithmic development have propelled
molecular dynamics (MD) simulations to the forefront of materials-modeling techniques …

Pleckstrin homology (PH) domains mediate protein–membrane interactions by binding to
phosphatidylinositol phosphate (PIP) molecules. The structural and energetic basis of …

We develop coarse-grained (CG) models for simulating homopolymers in inhomogeneous
systems, focusing on polymer films and droplets. If the CG polymers interact solely through …

Once materials come into contact with a biological fluid containing proteins, proteins are
generally—whether desired or not—attracted by the material's surface and adsorb onto it …

Hybrid vesicles consisting of natural phospholipids and synthetic amphiphilic copolymers
have shown remarkable material properties and potential for biotechnology, combining the …