Laboratory of Molecular & Thermodynamic Modeling

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Group Members

Interested in working in the lab?

For new graduate students, please go to the New Projects section. Otherwise please contact Dr. Jeff Klauda at (301) 405-1320 or for information on available positions.


Indrani Bera

Ph.D. Jadavpur University, India (2014)
Structural Biology and Bioinformatics Department, CSIR- Indian Institute of Chemical Biology (CSIR-IICB)
M.S. Birla Institute of Technology, Mesra, India (Bioinformatics, 2008)

Research Topics

Indrani's research first focused on studying sphingomyelin-phospholipid mixed bilayer and how membrane properties are effected by sphingolipids. She has brought to the lab expertise in Gromacs and has also been testing the use of this software with the CHARMM36 lipid force field. She has also been involved with running MARTINI simulations of Plexin dimerization. Her current work is on secondary active transporters (uniporters) and predicting structural changes.



Michael Kio

Ph.D. Cranfield University, United Kingdom (2015)
Aerospace Research (Computational Fluid Dynamics)

Research Topics

Mike's research focuses on nanoparticle interaction with lipid bilayers for studies of drug delivery



Graduate Students

Nick Guros

Ph.D. Student at University of Maryland-College Park (Chemical Engineering 2015-)
B.S. Cornell University (Chemical Engineering)

Research Topics

Modeling of hemolysin for applications to biosensing. Nick is co-advised by Arvind Balijepalli from NIST. The focus of Nick's reserach is to use all-atom molecular simulations of the hemolysin pore with various analytes. These simulations will aid in more coarse-grained modeling with a Brownian Dynamics model to study a wide range of analytes.







Allison Leonard

Ph.D. Student at University of Maryland-College Park (Biophysics, 2015-)
A.P. Physics Teacher (2009-2013)
M.A. Augusta State University (Teaching, 2008)
B.A. North Georgia College & State University (English with minor in Physics, 2006)

Research Topics

Alison is researching the energetics of beryllium binding to phosphoserine in lipid bilayers, and the effects of ether linkages on bilayer properties. Dr. Sergei Sukharev is co-advising her work on Beryllium. Previously, she did theoretical research in non-equilibrium quantum work distributions.







Tyler Cline

B.S/M.S. Student at University of Maryland-College Park (Chemical Engineering, 2017-)

Research Topics

Tyler studies the binding of antimicrobial peptides (AMPs) to model membranes of the inner membrane of E. coli. He collaborates with Dr. Stephanie Nagle at Carnegie Mellon University. The goal of this work is to probe the mechanism and stucture of a designed AMP.







Mahdi Ghorbani

Ph.D. Student at University of Maryland-College Park (Chemical Engineering 2017-)
B.S. University of Tehran (Chemical Engineering)

Research Topics

Mahdi is starting his research on studies to improve yeast membrane chemical tolerance in collaboration with Laura Jarboe at Iowa State University. He is also interested in lipid transport in the cell and studies of the Osh4 membrane protein.







Yalun Yu

Ph.D. Student at University of Maryland-College Park (Biophysics 2017-)
B.S. Fudan University, China (Physics)

Research Topics

Yalun is a biophysics rotation student with past experience with molecular simulation. He is currently working on modeling the Pseudomonas aeruginosa inner membrane with general interest in membrane properties in comparison with E. coli and applications to later look at mechanosensitive transporters.








Undergraduate Students


Eric Wang

Class of 2019

Research Topics

Eric is studying bilayer and multilayer lipid mixtures of the skin with potential applications in transdermal drug delivery.








Kirellos N. Abou Elsaad

Chemical Enginering
Class of 2018

Research Topics

Kirellos is studying formation and growth of cyclohexane/benzene/methane hydrates with molecular simulations.





Linnea Warburton

Mechanical Engineering
Class of 2020

Research Topics

Linnea is stuyding an Osh4 peptide and antimicrobial peptides and how they disturb the membrane.





Chris Hiner

Class of 2019

Research Topics

Chris is styding the structural and electrostatic characters of the protein, CDK5 in collaboration with Nick Guros.





Lauren Moyer

Class of 2020

Research Topics

Lauren is working with Linnea on studying antimicrobial peptides and their interaction with cell membranes.





Leonard Unger

Mathematics and Music Performance
Class of 2021

Research Topics

Leonard is studying the plasma membrane of the Lyme Bacteria. His initial focus is modeling the unique glycolipids in this bacteria and then will focus on accurate membrane models.





Juan Correa

Chemical Engineering with Minor in Sustainability
Class of 2021

Research Topics

Juan is simulating the formation of hydrates for potential separation of cyclohexane and benzene. His second project will be the study of hydrates as a tool for carbon sequesterization.





Niayesh Razi

Class of 2021

Research Topics

Niayesh is running simulations of lipid bilayers and their interaction with drugs. The focus is on antibiotics and how these partition into model lipid membranes.





Marc Harron

Chemical Engineering
Class of 2020

Research Topics

Marc is simulating the effects of chemicals produced by microbes and how the lipid membrane can be tunned to improve its tolerance to value-added chemicals produced by these microbes.





High School Students


Alan Li

Montgomery Blair High School: Science, Mathematics, Computer Science Magnet Program

Research Topics

Alan is researching the ion channel alpha-hemolysin and studying its conductance as a function of the membrane environment.