| Patel Group

Chemical and Biomolecular Engineering · Penn Institute for Computational Science

Our research strives to achieve a molecular-level understanding of solvation and transport in aqueous and polymeric systems, with applications ranging from the prediction of protein interactions to the design of advanced materials for water purification and renewable energy.

To study these biological, nanoscopic, and polymeric systems, our group combines principles of statistical mechanics and liquid state theory with state-of-the-art molecular modeling and atomistic simulation techniques. We interface closely with experimentalists, both to realize our predictions and to refine our theoretical models.

News View all

Jeongmoon and Amish presented at IBP 2022. Jeongmoon won the IBP 2022 Biointerphases Presentation Award.
Lilia and Aniket presented at the 2022 GRS and GRC on Water and Aqueous Solutions.
Aniket received the Early Career Research Award and won the Best Poster Prize at FOMMS 2022.
Amish co-organized the Telluride Workshop on Hydrophobicity.
Amish received the 2022 Lindback Award for Distinguished Teaching.
Lilia received the 2022 Penn Prize for Excellence in Teaching by Graduate Students.
PLUMED INDUS is publicly available, find it here: INDUS Code

Surfaces with the same chemical composition but different chemical patterns can have widely varying hydrophobicities. Paper in PNAS

Interpretable machine learning models which incorporate chemical correlations between surface groups accurately predict the hydrophobicities of patterned surfaces. Paper in PNAS

Response of protein hydration waters to an unfavorable potential informs protein interaction interfaces. Paper in PNAS

Rationally-designed surface capable of spontaneously recovering its superhydrophobicity. Paper in PNAS

Characterizing surface wetting and interfacial properties using enhanced sampling. Paper in Soft Matter

Recent publications View all

NB Rego, AL Ferguson and AJ Patel. "Learning the relationship between nanoscale chemical patterning and hydrophobicity", Proceedings of the National Academy of Sciences, 119 (48) e2200018119 (2022).

Paper

NB Rego and AJ Patel. "Understanding Hydrophobic Effects: Insights from Water Density Fluctuations", Annual Review of Condensed Matter Physics, 13 (1), 303–324 (2022).

Paper arXiv Preprint

AU Thosar and AJ Patel. "Hydration determines anion accumulation", Nature Chemistry, 14 (1), 8–10 (2022).

Paper

D Dhabal, Z Jiang, A Pallath, and AJ Patel. "Characterizing the Interplay between Polymer Solvation and Conformation", Journal of Physical Chemistry B, 125 (20), 5434–5442 (2021).

Paper arXiv Preprint

UR Gabinet, C Lee, R Poling-Skutvik, D Keane, NK Kim, R Dong, Z Vicars, Y Cai, AU Thosar, A Grun, SM Thompson, AJ Patel, CR Kagan, RJ Composto, and CO Osuji. "Nanocomposites of 2D-MoS2 Exfoliated in Thermotropic Liquid Crystals", ACS Materials Letters, 3(6), 704–712 (2021).

Paper

NB Rego, E Xi, and AJ Patel. "Identifying Hydrophobic Protein Patches to Inform Protein Interaction Interfaces", Proceedings of the National Academy of Sciences, 118 (6) e2018234118 (2021).

Paper

H Jiang, AJ Patel. "Recent Advances in Estimating Contact Angles Using Molecular Simulations and Enhanced Sampling Methods", Current Opinion in Chemical Engineering, 23, 130-137 (2019).

Paper

Z Jiang, R Remsing, N Rego, AJ Patel. "Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes", Journal of Physical Chemistry B, 123, 7, 1650-1661 (2019).

Paper arXiv Preprint

H Jiang, S Fialoke, Z Vicars, AJ Patel. "Characterizing Surface Wetting and Interfacial Properties using Enhanced Sampling (SWIPES)", Soft Matter, 15, 860-869 (2019).

Paper Correction arXiv Preprint

N Rego, E Xi, AJ Patel. "Protein Hydration Waters are Susceptible to Unfavorable Perturbations", Journal of the American Chemical Society, 141, 2080-2086 (2019).

Paper arXiv Preprint