Molecular Structure Background

HI There!

I'M TEJAS SHAH

Computational Chemist

Organic Chemist

Polymer Chemist

Passionate about computational biochemistry, structural biology and drug discovery. Exploring the intersection of biology and technology to advance scientific research.

Molecular Structure

About

Tejas Shah

I started as a Organic/Polymer Chemist turned into Computational Chemist. During my PhD at UT Dallas, I performed Molecular dynamics simulations on polymeric micelles to develop novel drug delivery systems. I also simulated nucleosome core particles to understand underlying mechanisms of histone posttranslational modifications. I specialize in Molecular Dynamics Simulations, Homology Modeling, Force Field Development as well as Data Analysis and Visualization.

I am currently Postdoctoral Researcher at Michigan State University working at the intersection of Molecular Simulations and CryoEM data processing. I use advanced computational tools to resolve complex protein structures as well as understand protein allostery and inhibitory mechanisms. My goal is to leverage computational chemistry techniques to contribute to advancements in drug discovery.

Publications

16.

Decoding the Conformational Dynamics and Hyperactivity of Histone H3K36 N-Methyltransferase in Oncogenic Mutations via tICA and Markov State Modeling

Shah, T., Heidari, S., Rydzewski, J., and Torabifard, H.

biorXiv.

2026
15.

Small Structural Variations, Large Functional Consequences: Comparative Analysis Reveals Structural Control of Ubiquitylation Site Selection by BRCA1/BARD1

Heidari, S., Lightle, C., Herrington, L., Shah, T., Hossain, F., Morcos, F., Weintraub, S. T., Stewart, M. D., and Torabifard, H.

bioRxiv

2026
14.

Structure and conformational dynamics of the Pseudomonas CbrA transceptor

Shah, T., Orlando, M. A., Faber, M. W., Bose, S., and Orlando, B. J.

Protein Science, 35(9), e70775.

2026
13.

Fluorescent Poly(ε-Caprolactone)s Micelles for Anticancer Drug Delivery and Bioimaging

Babanyinah, G., Bhadran, A., Polara, H., Shah, T., Biewer, M. C., and Stefan, M. C.

Biomacromolecules, 2025, 26, 3651-3665.

2025
12.

Improved Drug Delivery through Amide-Functionalized Polycaprolactones: Enhanced Loading Capacity and Sustained Drug Release

Polara, H., Shah, T., Babanyinah, G., Wang, H., Bhadran, A., Biewer, M. C., Torabifard, H., and Stefan, M. C.

Biomacromolecules, 2025, 26, 3213-3223.

2025
11.

Computational Design to Experimental Validation: Molecular Dynamics-assisted Development of Polycaprolactone Micelles for Drug Delivery

Shah, T., Polara, H., Bhadran, A., Babanyinah, G., Wang, H., Grabowski, G., Biewer, M. C., Torabifard, H., and Stefan, M. C.

Journal of Materials Chemistry B, 2025, 13, 4166-4178. (†equally contributed)

2025
10.

Dynamics of amphiphilic poly(ε-caprolactone) micelles with doxorubicin and transition temperature predictions using all-atom molecular dynamics simulation

Shah, T., Stefan, M. C., and Torabifard, H.

Journal of Physical Chemistry B, 2024, 128, 11981-11991.

2024
9.

Histone H3 orchestrates the ubiquitination of nucleosomal H2A by BRCA1/BARD1-UbcH5c complex

Goldman, A., Shah, T., and Torabifard, H.

BioRxiv, 2024.

2024
8.

Synthesis and Characterization of Two New Holmium Metal-Organic Frameworks

Abbas, M., Murtaza, D., Joy, M., Sheybani, S., Shah, T., Balkus, K.

CrystEngComm, 2024, 26, 5567-5573.

2024
7.

Maleimide functionalized polycaprolactone micelles for glutathione quenching and doxorubicin delivery

Babanyinah, G., Bhadran, A., Wang, H., Polara, H., Shah, T., Biewer, M. C., and Stefan, M. C.

Chemical Science, 2024, 15, 9987-10001. (Featured on Journal Cover)

2024
6.

Effect of aromatic substituents on thermoresponsive functional polycaprolactone micellar carriers for doxorubicin delivery

Wang, H., Polara, H., Bhadran, A., Shah, T., Babanyinah, G., Ma, Z., Miller, J., Biewer, M., and Stefan, M.

Frontiers in Pharmacology, 2024, 15, 1356639.

2024
5.

Reversible cross-linked thermoresponsive polycaprolactone micelles for enhanced stability and controlled release

Bhadran, A., Polara, H., Calubaquib, E., Wang, H., Babanyinah, G., Shah, T., Anderson, P., Saleh, M., Biewer, M. C., and Stefan, M. C.

Biomacromolecules, 2023, 24, 12, 5823-5835.

2023
4.

Biogenically efficient production and characterization of silver nanoparticles using the marine fungus Hamigera Terricola along with their antimicrobial and antioxidative efficacy

Mistry, H., Thakor, R., Polara, H., Shah, T., and Bariya, H.

Nanotechnology and In Silico Tools, 2024, 89-96.

2024
3.

Functional polycaprolactones for drug delivery applications

Bhadran, A., Polara, H., Shah, T., Babanyinah, G., Tashiny, S., Biewer, M, C., and Stefan, M, C.

Pharmaceutics, 2023, 15, 7, 1977. (Invited Perspective)

2023
2.

Organ Chips in Safety Pharmacology

Stefan, M. C., Soltantabar, P., Wang, H., Bhadran, A., Polara, H., and Shah, T.

Springer Nature, Accepted December 2022. (Corresponding Author, Invited Book Chapter)

2022
1.

A glimpse of biodegradable polymers and their biomedical applications

Shah, T., and Vasava, D. V.

e-Polymers, 2019, 19, 1, 385-410.

2019

CV

Postdoctoral Research Associate

Michigan State University

Advisor – Dr. Alex Dickson & Dr. Ben Orlando, Department of Biochemistry & Molecular Biology

August 2025 – Present

East Lansing, MI

Graduate Assistant (Teaching/Research Assistant)

The University of Texas at Dallas

Aug 2019 – Jul 2025

Richardson, TX

PROM Fellow

Nicolaus Copernicus University

Advisor – Dr. Jakub Rydzewski, Assistant Professor, Faculty of Physics, Astronomy and Informatics

Feb 2025 – Mar 2025

Toruń, Poland

Intern, R&D Materials Engineering

Alcon Laboratories Ltd

Manager – Dr. Huayun Yu, Surgical Devices Materials Engineering

May 2023 – Aug 2023

Fort Worth, TX

Trainee, Analytical Development Laboratory

Dishman Pharmaceuticals and Chemicals Ltd

Jul 2016 – Sep 2016

Ahmedabad, India

The University of Texas at Dallas

Doctor of Philosophy (Ph.D.), Computational and Organic Chemistry

Advisor: Dr. Mihaela C. Stefan, Co-advisor: Dr. Hedieh Torabifard

Dissertation Title: Multiscale Investigation of Highly Dynamic Systems: Polymeric Micelle for Drug Delivery Applications and Histone Tail Modifications

Richardson, TX

Aug 2019 – Jul 2025

Gujarat University

Master of Science (M.Sc.), Organic Chemistry

Recipient of the Gold medal for obtaining the highest score in the class

Ahmedabad, India

Jul 2014 – Jun 2016

Gujarat University

Bachelor of Science (B.Sc.), Chemistry

Ahmedabad, India

Aug 2011 – Jun 2014

Computational:

MOLECULAR DYNAMICS SIMULATIONS:

AMBERCPPTRAJtLeapAntechamberPackmolVMD

FORCE FIELD DEVELOPMENT:

Gaussian16PyRED

HOMOLOGY MODELING:

Swiss ModellerPyMOL

PROGRAMMING LANGUAGES AND PACKAGES:

BashPythonNumPyPandasMatplotlibSeabornSciPyScikit-learnGNUPLOTMDTrajMDAnalysisPyTorchTensorFlow

Characterization Techniques:

ADVANCE MATERIALS CHARACTERIZATION:

DSCTGADLS

SPECTROSCOPIC TECHNIQUES:

NMRUV-VisFT-IRATR-IRMSFluorescence Spectroscopy

CHROMATOGRAPHY TECHNIQUES:

Column ChromatographyHPLCGCSEC

MICROSCOPY TECHNIQUES:

TEMSEMCLSMOptical Microscopy

Finalist, NVIDIA GPU Poster Award - American Chemical Society National Meeting Spring 2025

2025

POLY Outstanding Poster Award - American Chemical Society National Meeting Spring 2025

2025

PROM Fellow, National Academy of Academic Exchange (NAWA), Poland

2025

Finalist, NVIDIA GPU Poster Award - American Chemical Society National Meeting Fall 2024

2024

Research and Travel Grant Award - Royal Society of Chemistry

2023

School of Natural Science and Mathematics Travel Award – UTD

2023

Graduate Research and Cancer Research Fellowship – Office of Research and Innovation, UTD

2023

Awarded third prize for oral presentations 55th meeting in miniature – ACS DFW section

2023

Betty and Gifford Johnson Travel Grant Award – Office of Graduate Education, UTD

2023

Orator 2020 award on departmental seminar talk – Department of Chemistry, UTD

2020

Financial support to apply for admission for PhD in chemistry at USA – Dr. Rohitkumar Vora

2019

Gold Medal for highest marks among all the students – Bhavan's Sheth R. A. College of Science

2016

Awarded second prize for the presentation at the Science Excellence Symposium

2015

Monetary support for graduate education – Shree Modasa Ekda Dasha Khadayta Kelvani Mandal

2014

Scholarship for Undergraduate Education – Shree Modasa Ekda Dasha Khadayta Kelvani Mandal

2012
16.

Contributed poster at The American Chemical Society national meeting, Chicago, IL. Aug 22-27, 2026.

Shah, T., Bose, S., Karamayan, V., Orlando, B. J., and Dickson, A.

(Sci-Mix)

2026
15.

Contributed poster at Midwest Conference on Protein Folding, Assembly and Molecular Motions, Notre Dame, IN. Apr 25, 2026.

Shah, T.†, Orlando, M.†, Faber, M. M., Dickson, A., Bose, S., and Orlando, B. J.

(†equally contributed)

2026
14.

NCCAT Single Particle Short Course, New York Structural Biology Center, New York, NY. Mar 16-20, 2026.

Selected through a competitive application process.

2026
13.

Contributed poster at The American Chemical Society national meeting, San Diego, CA. Mar 22-27, 2025.

Shah, T., Polara, H., Bhadran, A., Babanyinah, G., Wang, H., Grabowski, G., Biewer, M. C., Torabifard, H., Stefan, M. C.

(Sci-Mix, POLY Outstanding Poster Award)

2025
12.

Contributed poster at The American Chemical Society national meeting, San Diego, CA. Mar 22-27, 2025.

Shah, T., Stefan, M. C., Torabifard, H.

(Finalist NVIDIA GPU Poster Award)

2025
11.

Contributed poster at The American Chemical Society national meeting, Denver, CO. Aug 18-22, 2024.

Shah, T., Torabifard, H.

(Sci-Mix, Finalist NVIDIA GPU Poster Award)

2024
10.

Contributed poster at The American Chemical Society national meeting, Denver, CO. Aug 18-22, 2024.

Shah, T., Polara, H., Babanyinah, G., Bhadran A., Wang, H., Biewer, M., Stefan, M. C.

(Sci-Mix)

2024
9.

AMBER Free Energy Workshop, San Diego Supercomputer Center, San Diego, CA. Aug 11-16, 2024.

Selected through a competitive application process.

2024
8.

Contributed poster at The American Chemical Society national meeting, New Orleans, LA. Mar 16-21, 2024.

Shah, T., Torabifard, H.

2024
7.

Contributed Poster at ACS Southwest regional meeting, Oklahoma City, OK. Nov 15 - 18, 2023.

Shah, T., Torabifard, H.

2023
6.

Contributed lecture at Annual Meeting-in-Miniature, The American Chemical Society, DFW section, Stephenville, TX. Apr 23, 2023.

Shah, T., Stefan, M. C., Torabifard, H.

(Awarded 3rd prize in polymer section)

2023
5.

Contributed poster at The American Chemical Society national meeting, Indianapolis, IN. Mar 26 - 30, 2023.

Shah, T., Stefan, M. C., Torabifard, H.

2023
4.

Contributed Poster at ACS Southwest regional meeting, Baton Rouge, LA. Nov 06 - 09, 2022.

Shah, T., Stefan, M. C.

2022
3.

National Workshop on Characterization Techniques for Materials, Sardar Patel University, V. V. Nagar, INDIA. Mar 06 - 07, 2017.

2017
2.

Review Poster at International Science Symposium on Recent Trends in Science & Technology, Rajkot, INDIA. Feb 26 - 27, 2017.

Shah, T., Vasava, D. V.

2017
1.

Contributed talk at Gujarat University Science Excellence Symposium, Ahmedabad, GJ, INDIA. Sep 26, 2015.

Shah, T.

2015