Computational modeling and simulations can provide important information on the mechanisms, dynamics, and kinetics of chemical and biophysical processes by following the motion of the system at a microscopic level. The research in our group focuses on developing novel computational methodologies and applying them to tackle outstanding chemical and biophysical challenges to human well-being.
Ab initio (Latin for "from first principles") quantum chemistry methods attempt to describe chemical systems by solving the Schrodinger equation. This quantum mechanical foundation has enabled computational chemists to calculate and predict properties such as energies and molecular orbitals. Below is an example of molecular orbitals of an Iridium organometallic complex.
Rui Sun received his B.S. degree in Chemistry in 2009 from Shandong University in China. He received his Ph.D. in Chemistry from Texas Tech University in 2014, working with Dr. William L. Hase on studying gas phase reactions mechanism and solvent effect in condensed phase reaction with ab initio molecular dynamics simulation.
Mrinmoy completed his PhD in Chemistry from Banaras Hindu University, India, where he worked on the bimolecular collision reactions and photodissocia dynamics. Before joining the Dr. Sun's group, he worked as a post-doc fellow at SCNU, China from May 2019 to December 2021. Currently, he is working on QM/MM dynamics.
Komal completed her Masters degree in Chemistry from Central University of Punjab, India in 2017 and received her PhD in Chemistry in 2022 from NISER Bhubaneswar, India. During her PhD, she worked on studying the stabilization of planar tetracoordinated centers and the mechanisms and dynamics of chemical reactions using different electronic structure methods and ab initio classical dynamics simulation technique.
My name is Kazuumi Fujioka. I am working towards a PhD in Chemistry. I like programming and chemistry, I suppose. Physics is also interesting. Right now I'm interested in machine learning applications for computational chemistry. My current project incorporates machine learning into molecular dynamics for efficiency gains.
I am currently working toward a Ph.D. in Chemistry. My interests include quantum chemistry calculations and ab initio molecular dynamics simulations. My current projects: DFT NMR calculations for natural products, TD-DFT CD calculations for natural products, AIMD sumations for HBr+ + CO2, AIMD simuations for H2S + CH and AIMD simuations for C4H3 + CH.
I am pursuing a masters degreee in chemistry. I currently work on Large-scale molecular dynaamics simulations for biological membranes (vesicles in particular), Interactions between lung surfactant and small organic compounds found in electronic cigarette vapor, and a neuronal protein named alpha synuclein.
I received a Bachelor of Science degree in Chemistry from St. Xavier's College, Mumbai, India (2011-2014) and a Master of Science degree in General Chemistry from Vellore Institute of Technology, Vellore, India (2014-2016). I am interested in Gas phase/Condensed phase Molecular Dynamics and Electronic structure theory calculations. My hobbies include reading, hiking, photography and amateur astronomy.
I have a BS in Biochemistry from Chaminade University of Honolulu (2016-2020), and I am currently pursuing a PhD in Chemistry. I am open to learning more about the different applications in computational chemistry. Hobbies include anything creative and gacha games.
I'm a PhD student in chemistry with a master's in data science and a BS in marine science and chemistry, both from the University of Miami. I'm primarily interested in computational biophysics as applied to pharmaceutical drug design. My focus is on molecular dynamics simulations of cell membrane permeation. My hobbies include programming, snorkeling, and piano - mostly jazz.
I received my Bachelor's degree in chemistry from the University of Illinois at Urbana-Champaign (UIUC) and my Master's degree in Bioinorganic chemistry from the University of San Francisco. My research interests include bioinorganic chemistry, medicinal chemistry, and computational chemistry. I am excited to expand my knowledge/skills in computational chemistry and apply them to my future research. In my free time, I enjoy exploring the outdoors and going on hikes with my dog.
I graduated with a BS in Biochemistry at UH Manoa this past semester and am aiming to get into medical school in the future. I am currently working on a project which will help lower computation costs while still obtaining accurate data by predicting molecular dynamics with machine learning.
I am originally from Japan and came to Hawaii to pursue B.S. in Biochemistry from University of Hawaii at Manoa. I have always enjoyed studying chemistry and biology, as well as human physiology! I am currently modeling the paracellular permeation of small molecules through tight junctions. After graduation, I plan to attend medical school in hopes of becoming a physician.