last updated 12/14/2019


Welcome to the David Minh group, part of the Department of Chemistry at the Illinois Institute of Technology.


Our research is in computational chemical biology. That is, we develop and apply computational methods to characterize interactions between small molecules and biological molecules.


More specifically, our current efforts are:

(1) Computational methods for faster and more accurate binding free energy calculations. Unlike fast molecular docking methods, our new methods consider entropy as well as the enthalpy of binding. We derive new theories that enable computational shortcuts to rigorous binding free energy calculations. We also develop and test computer software that implements the new theory.

(2) Techniques to enhance sampling in molecular simulations. Simulations do not need to mimic motion on an atomic scale in order to sample configurations from the proper equilibrium distribution. We are implementing and testing new types of Monte Carlo moves.

(3) Chemometric methods for integrating and analyzing measurement data from multiple sources. We are writing statistical analysis packages based on Bayesian statistics (the foundation of deep learning) to combine binding-related data from multiple measurements and instruments. The programs will also propose new experiments that maximize information gain.

(4) Application of molecular modeling to biomedical problems. In collaboration with Oscar Juarez from the biology department, we are currently focusing on modeling metabolic enzymes from pathogenic bacteria. We are studying redox-induced conformational changes and the binding of metabolites and inhibitors. We plan to screen for and optimize new inhibitors as potential antibiotics.


For a full publication list, see David’s curriculum vitae.


Features in IIT Today:


Minh and Juarez Receive NIH Grant for Predicting Molecular Interactions to Aid Drug Discovery

August 16, 2018

The research groups of David Minh, assistant professor of chemistry, and Oscar Juarez, assistant professor of biology, have received an award from the National Institutes of Health (NIH/1R01GM127712-01A1) entitled “Entropy for End-Point and FFT-Based Binding Free Energy Calculations.”


Chemistry’s David Minh Publishes New Binding Equations in The Journal of Chemical Physics

April 12, 2018

David Minh, assistant professor of chemistry, and Trung Hai Nguyen, senior research associate, recently published an article, “Implicit Ligand Theory for Relative Binding Free Energies,” in The Journal of Chemical Physics.


Chemistry’s David Minh Named CISC Associate Director

January 30, 2018

David Minh, assistant professor of chemistry, has been named associate director of the Center for Interdisciplinary Scientific Computation (CISC) at Illinois Tech.


Computational Microscope Advancement Described by Minh in Journal of Chemical Theory and Computation

September 26, 2017

Much like weather forecast models predict the trajectory of a hurricane, computational tools known as molecular dynamics simulations predict the microscopic motion of an interacting system of molecules.


Juarez and Minh Groups Discover New Structural Motif in Essential Vibrio Cholerae Enzyme

July 18, 2017

The research groups of Oscar Juarez, assistant professor of biology, and David Minh, assistant professor of chemistry, have discovered a new structural motif in an essential Vibrio cholerae enzyme that could lead to important drug development.


Chemistry Ph.D. Candidate Chen Li Selected as a “CBSB2017 Outstanding Young Researcher”

May 10, 2017

Chen Li, a Ph.D. candidate in chemistry working with Assistant Professor David Minh, was selected as a “CBSB2017 Outstanding Young Researcher” for the workshop “From Computational Biophysics to Systems Biology (CBSB2017)” at the University of Cincinnati.


Assistant Professor Minh Awarded NIH Grant for Work on Computer-Aided Drug Discovery Tools

October 20, 2015

Assistant Professor David Minh received a grant award for $337,373 from the National Institutes of Health for his project entitled "Sound-stage Virtual Screening Based on Implicit Ligand Theory."


IIT College of Science to Host Midwest Enzyme Chemistry Conference

August 13, 2015

The College of Science and Department of Chemistry will host the 35th Midwest Enzyme Chemistry Conference (MECC) on Saturday, September 12, 2015, in the Hermann Hall Ballroom.


College of Science Announces 2015 Undergraduate Summer Research Stipend Winners

April 28, 2015

The IIT College of Science has chosen 11 students to receive summer research funding, eight under the COS Undergraduate Summer Research Stipend program, and three under the NSF Research for Undergraduate (REU) program.


IIT Assistant Professor of Chemistry David Minh’s new and formally exact theory for calculating binding affinities is featured in an article in International Science Grid This week.

October 31, 2014

Computational Chemical Biology @ IIT