Shobhit S. Chaturvedi

Department of Chemistry and Applied Biosciences

ETH Zürich

Zurich, Switzerland

Computational Chemist · Enzyme Catalysis · Enzyme Engineering

I am a computational chemist investigating how protein scaffolds control enzyme catalysis — and how these principles can be harnessed to engineer enzymes with new functions. My research combines multiscale simulations (QM/MM, molecular dynamics), machine learning, and emerging quantum computing methods to discover novel reaction mechanisms, develop predictive computational tools, and design enzymes for applications in health, energy, and sustainability.

Currently a Postdoctoral Scholar at ETH Zürich with Prof. Markus Reiher, I work on quantum computing pipelines for biological applications, rational metalloenzyme engineering, and the catalytic mechanism of nitrogenase for biological nitrogen fixation. Previously at UCLA with Prof. Anastassia N. Alexandrova (2023–2025), I developed computational frameworks mapping dynamic 3D electric field landscapes in enzyme active sites and built ML models that predict enzymatic function from electrostatic signatures. I received my Ph.D. from Michigan Technological University (2022), where I elucidated metalloenzyme mechanisms with Prof. Christo Z. Christov — including novel pathways later validated experimentally in Science.

Understanding Catalysis — Why?

Discovering how electrostatics, dynamics, and electronic structure within protein scaffolds govern enzymatic precision — and uncovering previously unknown chemistry.

Predicting & Engineering — How?

Building ML models, open-source tools, and electric-field frameworks that predict enzyme function and guide rational design of new catalytic capabilities.

Frontier Applications — What for?

Translating mechanistic insights into quantum computing for biology, sustainable catalysis, and drug discovery for real-world impact.

News

Apr 15, 2026	Awarded the ETH Zürich Focus Grant (CHF 10,106) — a two-month fellowship from the ETH Grants Office supporting preparation of an ERC Starting Grant application.
Aug 01, 2025	Joined ETH Zürich as a Postdoctoral Scholar in the Department of Chemistry and Applied Biosciences. Working on quantum computing for biology, metalloenzyme engineering, and the catalytic mechanism of nitrogenase!
Apr 15, 2025	PyCPET — our open-source Python toolbox for computing heterogeneous 3D protein electric fields — has been published in the Journal of Chemical Theory and Computation (JCTC 2025).
Jan 15, 2025	Our comprehensive review on electric fields in enzyme catalysis has been published in Chemical Reviews (2025). This review covers the theory, computational methods, and experimental measurements of electric fields in enzymatic systems.
Oct 01, 2024	New paper in JACS: Our machine learning framework interprets 3D electric fields across heme-iron oxidoreductases to predict enzymatic function. Published in J. Am. Chem. Soc. 2024, 146, 28375–28383.

Selected Publications

Distinct Electric Fields Enable Common Catalytic Function in Structurally Diverse Enzymes

Shobhit S. Chaturvedi, Anubhav Goswami, Jiayi Qian, and 3 more authors

Journal of the American Chemical Society, 2025

DOI Bib HTML

@article{chaturvedi2025distinct,
  title = {Distinct Electric Fields Enable Common Catalytic Function in Structurally Diverse Enzymes},
  author = {Chaturvedi, Shobhit S. and Goswami, Anubhav and Qian, Jiayi and Petersen, Ashley and Ajmera, Pujan and Alexandrova, Anastassia N.},
  journal = {Journal of the American Chemical Society},
  volume = {147},
  number = {35},
  pages = {32225--32237},
  year = {2025},
  doi = {10.1021/jacs.5c11931},
}

Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes

Mark E. Eberhart, Anastassia N. Alexandrova, Pujan Ajmera, and 4 more authors

Chemical Reviews, 2025

DOI Bib HTML

@article{eberhart2025chemrev,
  title = {Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes},
  author = {Eberhart, Mark E. and Alexandrova, Anastassia N. and Ajmera, Pujan and B{\'\i}m, Daniel and Chaturvedi, Shobhit S. and Vargas, Santiago and Wilson, Timothy R.},
  journal = {Chemical Reviews},
  volume = {125},
  number = {7},
  pages = {3772--3813},
  year = {2025},
  doi = {10.1021/acs.chemrev.4c00471},
}

Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field

Santiago Vargas, Shobhit S. Chaturvedi, and Anastassia N. Alexandrova

Journal of the American Chemical Society, 2024

DOI Bib HTML

@article{vargas2024ml,
  title = {Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field},
  author = {Vargas, Santiago and Chaturvedi, Shobhit S. and Alexandrova, Anastassia N.},
  journal = {Journal of the American Chemical Society},
  volume = {146},
  number = {41},
  pages = {28375--28383},
  year = {2024},
  doi = {10.1021/jacs.4c09549},
}

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Shobhit S. Chaturvedi, Santiago Vargas, Pujan Ajmera, and 1 more author

Journal of the American Chemical Society, 2024

DOI Bib HTML

@article{chaturvedi2024protoglobin,
  title = {Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field},
  author = {Chaturvedi, Shobhit S. and Vargas, Santiago and Ajmera, Pujan and Alexandrova, Anastassia N.},
  journal = {Journal of the American Chemical Society},
  volume = {146},
  number = {24},
  pages = {16670--16680},
  year = {2024},
  doi = {10.1021/jacs.4c03914},
}

From Random to Rational: Improving Enzyme Design Through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics

Shobhit S. Chaturvedi, Daniel Bı́m, Christo Z. Christov, and 1 more author

Chemical Science, 2023

DOI Bib HTML

@article{chaturvedi2023chemsci,
  title = {From Random to Rational: Improving Enzyme Design Through Electric Fields, Second Coordination Sphere Interactions, and Conformational Dynamics},
  author = {Chaturvedi, Shobhit S. and B{\'\i}m, Daniel and Christov, Christo Z. and Alexandrova, Anastassia N.},
  journal = {Chemical Science},
  volume = {14},
  number = {40},
  pages = {10997--11011},
  year = {2023},
  doi = {10.1039/D3SC02982D},
}

Can Second Coordination Sphere and Long-Range Interactions Modulate Hydrogen Atom Transfer in a Non-Heme Fe(II)-Dependent Histone Demethylase?

Shobhit S. Chaturvedi, Simahudeen Bathir Jaber Sathik Rifayee, Sodiq O. Waheed, and 5 more authors

JACS Au, 2022

DOI Bib HTML

@article{chaturvedi2022jacsau,
  title = {Can Second Coordination Sphere and Long-Range Interactions Modulate Hydrogen Atom Transfer in a Non-Heme Fe(II)-Dependent Histone Demethylase?},
  author = {Chaturvedi, Shobhit S. and Jaber Sathik Rifayee, Simahudeen Bathir and Waheed, Sodiq O. and Wildey, Jon and Warner, Cait and Schofield, Christopher J. and Karabencheva-Christova, Tatyana G. and Christov, Christo Z.},
  journal = {JACS Au},
  volume = {2},
  number = {9},
  pages = {2169--2186},
  year = {2022},
  doi = {10.1021/jacsau.2c00345},
}