Muhammad Hagras

My research expertise combines primarily computational chemistry and, secondarily, molecular biology. I have studied many biological systems and developed several computational tools and methods that are successfully utilized in the scientific community. My training and practical experience have equipped me with unique and diverse knowledge spanning different scientific fields, including pharmaceutical, molecular biology, biophysical, computational, and professional computer programming. During my master's studies at the University of the Pacific, I worked with Dr. Jesika Faridi, where I studied tamoxifen's proteomic and genetic effects on breast cancer cells using different in vitro and in vivo techniques. Additionally, I augmented and expanded my expertise during my doctoral work at the University of California Davis, where I worked under the supervision of Dr. Alexei Stuchebrukhov and studied the electron tunneling pathways in different respiratory complexes. During my doctoral work, I discovered a novel mechanism to modulate electron tunneling in respiratory complex III that can regulate the cellular reactive oxygen species (ROS) and has multiple potential health-related applications. Such discovery led to multiple publications and one issued patent application. Additionally, I developed an integrated electron transfer software currently used in multiple research groups and led to collaboration in multiple projects, such as with Dr. Meierhofer at Max Planck Institute and Dr. Koss at the University of Arizona.

In my first postdoctoral work at Shanghai New York University, I was working remotely at NYU, New York, under the supervision of Dr. William Glover, where I expanded my quantum chemistry knowledge and developed a new polarizable quantum mechanics/molecular mechanics (QM/MM) method that can be used to calculate the excited states dynamics accurately. Afterward, I managed to build on my previous doctoral and postdoctoral experience during my second postdoctoral position at MIT under the supervision of Dr. Bernhardt Trout and in collaboration with Merck Pharmaceutical Company, where I worked to solve an industrial problem that needed the calculation of the different reaction mechanisms for the cysteine redox reactions with multiple ROS compounds using the advanced QM/MM methods.

I strive to continuously enhance and expand my academic knowledge and research experience to achieve a unique position at the intersection of computational chemistry and molecular biology to enhance human health. My primary focus is to apply diverse computational chemistry tools and methods for drug design and development, with applications to biological systems and human health in general. Currently, the PI has two manuscripts under revision, “Muhammad Hagras, Computational Exploration of the Energetics of the Q-cycle, Journal of Physical Chemistry B.”, and “Muhammad Hagras, Respiratory Complex II Acting as a Homeostatic Regularotry Sensor, Physical Chemistry Chemical Physics Journal”. The current proposal continues my doctoral work at the University of California Davis to develop a novel therapeutic technique by modulating the electron transfer in the respiratory complex III, leading to the regulation of the levels of cellular ROS. As part of my ongoing research at the University of Health Sciences and Pharmacy, I conducted a series of extensive molecular dynamics simulations that confirmed my previous doctoral findings that the respiratory complex III is equipped with an internal electron tunneling gating mechanism. To sum up, I strongly believe that my diverse expertise in molecular biology, computational chemistry, and computer programming is ideal for my contribution to the current project, which presents a great opportunity to establish my scientific career.