Our lab uses molecular simulation, information theory, and machine learning to understand and design functional soft materials, with global sustainability and health challenges in mind. We are especially drawn to molecular organization that is hard to characterize (whether from disorder, irregularity, or the lack of an obvious order parameter) and to finding new ways to measure and tune that organization in service of function.

Research

Quantifying Molecular Order from Information

We measure the intrinsic organization of molecular systems directly from configuration and trajectory data, drawing on information theory to capture order even when it isn't obvious to the eye or expressible as a conventional order parameter. We are exploring how such measures might serve as design variables for tuning molecular assemblies.

Soft Materials for a Sustainable Environment

We design peptide-based materials that selectively bind pollutants, with a current focus on sensing and capturing nanoplastics from water.

Biomolecular Recognition and Assembly

We investigate the forces that drive binding and aggregation in biomolecular systems. We are especially interested in how assembly is shaped by disordered or irregular targets (e.g., nanoparticle surfaces, aggregation-prone proteins) and how those interactions influence function.

Team

Principal Investigator

Ashley Guo

Ashley Guo

Assistant Professor, Department of Chemical & Biochemical Engineering

Email: ashley.guo [at] rutgers [dot] edu
Office: Engineering C-164

cv | google scholar | Rutgers CBE

PhD Students

Mansi Gokani

Mansi Gokani

NIH Biotech Training Fellow, 2024-
B.S. Chemical Engineering, University of Washington, 2023

mg1992 [at] rutgers [dot] edu

Benjamin Borow

Benjamin Borow

M.S. Chemical and Biochemical Engineering, Rutgers University–New Brunswick, 2024
B.S. Biomedical Engineering, Rutgers University–New Brunswick, 2023

bb569 [at] rutgers [dot] edu

MS Students

Kaelyn Chang

Kaelyn Chang

B.S. Chemical and Biochemical Engineering, Rutgers University-New Brunswick, 2025

kc1228 [at] rutgers [dot] edu

Undergraduate Researchers

Brianna Fea

Brianna Fea

2024-2025 Aresty Research Assistant
Rutgers CBE c/o 2027

bzf1 [at] rutgers [dot] edu

Jean Chen

Jean Chen

2025-2026 Aresty Research Assistant
Rutgers CBE c/o 2028

jc3188 [at] rutgers [dot] edu

Sophia Carlson

Sophia Carlson

2026-2027 JJ Slade Scholar
Rutgers CBE c/o 2027

sac457 [at] rutgers [dot] edu

Laasya Chintala

Laasya Chintala

2026 Aresty Summer Science Student
Rutgers Biological Sciences c/o 2029

lc1414 [at] rutgers [dot] edu

Lab Alumni

Bisneili Amaya (U. of Notre Dame CBE), summer visiting undergraduate, 2026

Samiyah Siddiqui, graduate research assistant, 2024-2025

Julietta Straviou (Georgia Tech CBE), summer visiting undergraduate, 2025

Prospective Students

We are seeking curious and motivated students who are interested in data- and information-driven modeling of biomolecules, polymers, and colloids. Students should have a strong background and interest in the physical sciences and mathematics. Previous experience in computer programming or molecular simulation is helpful but not required.

Current and prospective Ph.D. students are encouraged to contact Prof. Guo directly to discuss potential opportunities and research interests. Prospective graduate students should apply to the Rutgers CBE program.

Highly motivated undergraduates are welcome to inquire about opportunities by (1) emailing Prof. Guo with a copy of their resume and details on their relevant coursework, or (2) applying through the Aresty Research Center. We appreciate the recent influx of high schoolers interested in doing research with us; high school researchers must join the lab through organized programs so that they can receive sufficient mentorship and structure. Undergraduates and high school researchers are expected to attend weekly group meetings and actively contribute to them.

News

July 30, 2026
Laasya presents her summer research at the Aresty Summer Research Symposium.
June 5, 2026
Kaelyn presents her work at the 2nd Annual Rutgers Chemical Physics (RCP) Symposium.
May 14, 2026
Mansi is awarded the 2026 Rutgers CBE Distinguished Service Award!
May 7, 2026
Kaelyn is awarded a Rutgers School of Engineering Outstanding Graduate Student Award. Well done!
April 29, 2026
Our lab receives a Rutgers Research Council Individual Fulcrum Award. Thank you for the support!
April 24, 2026
Jean presents her Aresty RA work at the Aresty Undergraduate Research Symposium. Nice work!
February 19, 2026
Mansi presents her work at the Biophysical Society Annual Meeting in San Francisco, supported by her NIH Training Fellowship and the Rutgers SGS Research & Travel Award. Thank you for the support!
December 10, 2025
Mansi passes her proposal defense and becomes our group's first PhD candidate!
November 5, 2025
Our group presents at the AIChE Annual Meeting in Boston. Bri and Samiyah present posters, and Mansi gives her first conference talk (and then proceeds to give the talk two more times in November here at Rutgers).
May 19, 2025
Welcome Kaelyn and Jean to the group! Julietta joins us for the summer from Georgia Tech!
April 25, 2025
Bri presents her Aresty work at the CBE Undergraduate Symposium, AIChE Mid-Atlantic Regional Conference, and at the Aresty Undergraduate Symposium.
Bri at AIChE Mid-Atlantic Student Regional Conference

Bri at AIChE Mid-Atlantic Student Regional Conference

February 17, 2025
Our lab receives a New Jersey Health Foundation grant. Thank you for the support!
December 11, 2024
Last full-house group meeting of 2024

Last full-house group meeting of 2024

Group dinner

Group dinner

September 25, 2024
We welcome Ben, Samiyah, and Bri to the group this Fall! Mansi and Ben pass their prelims! Mansi finishes her first year and is awarded an NIH Biotech Training Fellowship!
July 29, 2024
Collaboration begins with Colgate-Palmolive. Thank you for the support!
January 8, 2024
Welcome Mansi, our first student!
September 6, 2023
Ashley Guo joins the Department of Chemical and Biochemical Engineering at Rutgers as Assistant Professor.

Publications

* denotes equal contribution; † denotes corresponding author

#13

An Information-theoretic Collective Variable for Capturing Entropy

Guo, A.Z.†, Chang, K., Corrente, N.J.

Molecular Systems Design & Engineering (2026)

DOI: 10.1039/D6ME00083E
#12

WIP: Development of a Chemical Engineering Activity for First-Year Engineering Students

Corrente, N.J., Barillas, K., Brown, P.R., Buettner, H.M., Guo, A.Z., Konczynski, J., Mont, A.J., Shapley, N.C.

ASEE (2026)

DOI: 10.18260/1-2--60886
#11

Diffusion in Nonequilibrium Two-Dimensional Crystals

Guo, A.Z.*†, Wilken, S.*, Levine, D., Chaikin, P.M.

Physical Review E (2026) 113:044108

DOI: 10.1103/qqhm-98vn
#10

Dynamical Approach to the Jamming Problem

Wilken, S.*, Guo, A.Z.*, Levine, D., Chaikin, P.M.

Physical Review Letters (2023) 131:238202

DOI: 10.1103/PhysRevLett.131.238202
#9

Harnessing Peptide Binding to Capture and Reclaim Phosphate

Fowler, W.C., Deng, C., Griffen, G.M., Teodoro, T., Guo, A.Z., Zaiden, M., Gottlieb, M., de Pablo, J.J., Tirrell, M.V.

J. Am. Chem. Soc. (2021) 143:4440-4450

DOI: 10.1021/jacs.1c01241
#8

Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes

Sevgen, E., Guo, A.Z., Sidky, H., Whitmer, J., de Pablo, J.

J. Chem. Theory Comput. (2020) 16:1448-1455

DOI: 10.1021/acs.jctc.9b00883
#7

Free Energy of Metal Organic Framework Self-Assembly

Colón, Y.J., Guo, A.Z., Antony, L.B., Hoffmann, K.Q., de Pablo, J.J.

J. Chem. Phys. (2019) 150:104502

DOI: 10.1063/1.5063588
#6

Extracting Collective Motions Underlying Nucleosome Dynamics via the Diffusion Map

Guo, A.Z., Lequieu, J., de Pablo, J.J.

J. Chem. Phys. (2019) 150:054902

DOI: 10.1063/1.5063851
#5

Early-stage Human Islet Amyloid Polypeptide Aggregation: Mechanisms Behind Dimer Formation

Guo, A.Z., Fluitt, A.M., de Pablo, J.J.

J. Chem. Phys. (2018) 149:025101

DOI: 10.1063/1.5033458
#4

Adaptive Enhanced Sampling by Force-Biasing Using Neural Networks

Guo, A.Z.*, Sevgen, E.*, Sidky, H., Whitmer, J.K., Hubbell, J.A., de Pablo, J.J.

J. Chem. Phys. (2018) 148:134108

DOI: 10.1063/1.5020733
#3

SSAGES: Software Suite for Advanced General Ensemble Simulations

Sidky, H., Colón, Y.J., Helfferich, J., Sikora, B.J., Bezik, C., Chu, W., Giberti, F., Guo, A.Z., Jiang, X., Lequieu, J., Li, J., Moller, J., Quevillon, M.J., Rahimi, M., Ramezani-Dakhel, H., Rathee, V.S., Reid, D.R., Sevgen, E., Thapar, V., Webb, M.A., Whitmer, J.K., de Pablo, J.J.

J. Chem. Phys. (2018) 148:044104

DOI: 10.1063/1.5008853
#2

Spherical Nematic Shell with Prolate Ellipsoidal Core

Sadati, M., Zhou, Y., Melchert, D., Guo, A., Martinez-Gonzalez, J.A., Roberts, T.F., Zhang, R., de Pablo, J.J.

Soft Matter (2017) 13:7465-7472

DOI: 10.1039/C7SM01403A
#1

Mesoscale Structure of Chiral Nematic Shells

Zhou, Y., Guo, A., Zhang, R., Armas-Perez, J.C., Martinez-González, J.A., Rahimi, M., Sadati, M., de Pablo, J.J.

Soft Matter (2016) 12:8983-8989

DOI: 10.1039/c6sm01284a