Biological membranes are dynamic environments where proteins and lipids continuously interact and influence one another. Our work examines how proteins recognize membrane surfaces, induce local lipid reorganization, and leverage membrane mechanics to carry out their function. We use all-atom molecular dynamics simulations to reveal how specific lipid species are recruited to protein binding sites and how these interactions propagate through both the membrane and the protein structure with a specific molecular signature. Recent studies on necroptosis‑related proteins show how post‑translational modifications, oligomerization, and lipid engagement collectively drive membrane permeabilization in this form of programmed cell death. By combining long simulations with machine‑learning‑assisted analysis, we uncover allosteric pathways that link protein activation to membrane remodeling, and highlighting lipids as active regulators of protein function.

Cellular membranes provide both a scaffold and a regulatory platform for protein assembly, this is particularly relevant in the context of lipid metabolism and liver disease onset. Our research follows how changes in membrane composition alter its mechanics and guide protein insertion and oligomerization at the endoplasmic reticulum, a central hub for lipid synthesis and trafficking. A major focus is the viroporin p7 channel for hepatitis C virus, where viral assembly occurs at lipid‑rich interfaces near lipid droplets. Through molecular simulations of p7 units, we show how lipid sorting, membrane topology, and specific lipid–protein interactions stabilize binding and aggregation states that amplify membrane remodeling during early viral assembly. These studies reveal how viral proteins exploit host lipid organization and identify lipid‑mediated mechanisms that may be targeted to disrupt infection. This research also employs realistic membrane modeling to track changes in the biophysical and structural properties of lipid droplet monolayers, and lipid-lipid interaction patterns during the onset of metabolic dysfunction-associated steatotic liver disease (MASLD).

Small drug-like molecules encounter cell membranes as their first barrier, yet their behavior at membrane interfaces is governed by subtle molecular details. Our work examines how chemical structure, amphiphilicity, and functional groups determine whether small molecules bind to membranes, insert into lipid bilayers, permeate across them, alter membrane thermodynamics, or disrupt their organization entirely. We place particular emphasis on saponins, a chemically diverse family of natural compounds with antibacterial and agricultural relevance. By combining simulations with experimental insight, we uncover how glycone structure, sterol content, and aggregation control membrane lysis and lipid clustering. This work establishes predictive frameworks for membrane activity and provides molecular design rules for membrane‑active compounds.

Nature produces highly ordered crystalline structures within lipid‑rich cellular environments, yet the molecular principles governing this process remain poorly understood. Our research investigates how lipids influence crystal nucleation, growth, and morphology at the atomistic level. Our focus is on the iridosome, a crystal‑producing organelle in zebrafish pigment cells, and determining how lipid chemistry and composition regulate crystal lattice formation and stability. By resolving lipid–crystal interactions in detail, this work seeks to uncover general rules for intracellular crystallization at the molecular level. This work is in collaboration with two experimental teams experts in molecular biology, mass spectroscopy, and biochemistry as part of an Early Career Research Grant from the Human Frontiers in Science Program (https://www.hfsp.org/bookletRG2025 - GrantsBooklet_2025_webversion.pdf/13). The insights gained extend beyond biological optics to broader implications in purine metabolism and pathological crystallization, including gout and kidney stone disease.

Biological membranes are remarkably selective and efficient using self‑assembled molecular components. Drawing inspiration from these systems, our collaborative team integrates simulation, theory, and experiment and is supported by a National Science Foundation DMREF Grant (https://dmref.org/projects/6645). Our research translates membrane biophysics into the design of functional separation materials. Our group uses molecular simulations to explore how lipid–polymer and lipid–polyelectrolyte interactions can be engineered to tune permeability, selectivity, and mechanical response. Close integration with experimental collaborators enables us to connect molecular organization to macroscopic transport behavior; while collaboration with other computational groups allows us to conduct multiscale studies and bridge our all-atom studies with coarse-grained and phenomenological models, and machine learning approaches. This work aims to develop design principles for sustainable membrane technologies for water purification, gas separations, and biomedical applications.