christopheramyers Goto Github PK

I am a Postdoctoral Scholar at the University of California, Merced in theoretical chemistry. My research focuses on molecular dynamics, including classical, mixed QM/MM, and nonadiabatic simulations with applications to polaritons, UV-Vis spectroscopy, and machine learning. My work is also tailored towards scientific software development for high performance computing environments, interfacing quantum chemistry programs with molecular mechanics packages and optimizing spectroscopy calculations.

I also have a background in force field development for MD simulations of nucleic acids and other large biomolecules, as well as experience working with a variety of experimental groups in mass spectrometry, polymer chemistry, and various flavors of spectroscopy. I also have a background in computer science, software development, and teaching.

Some of the various projects that I have built or actively contribute to may help you with your research goals:

• AI-LSC-IVR A nonadibatic, semiclassics simulation program that interfaces with TeraChem and GAMESS electronic structure programs.
• MolSpecPy A Python package for simulating various optical spectroscopies from quantum chemisty data.
• AmberFD library for extending OpenMM with a fluctuating density model (In review, ChemRxiv). Also check out it's documentation!
• CoSIMS: A Collision Simulator for Ion Mobility Spectrometry. Published in J. Phys. Chem. B 2019.
• A Python based QM/MM interface that links OpenMM and Q-Chem

• Advanced fluency in C++ and Python.
• Intermediate fluency in C, C#, Java, Matlab, Bash, Mathematica, LaTeX.
• Experienced with the procedures for designing, optimizing, and documenting new software.
• Unix operating systems, Git and GitHub versioning software.
• OpenMP parallelization
• An obsession for squeezing out every little bit of performance as possible from a program.

Experience with numerical optimization techniques, numerical integration, and linear algebra. Strong background in density functional theory and molecular mechanics algorithms. Familiar with various machine learning algorithms, both supervised and undupervised learning.

I love to meet new people and hear about their work! Feel free to reach out to me at either my email

• 📫 [email protected], [email protected], or you can message me on LinkedIn:
• LinkedIn  

If you're interested in my research, you might find your own inspiration from some of my publications, many of which have a repository assocated with them:

1. Christopher A. Myers, Shao-Yu Lu ,Sapana Shedge, Arthur Pyuskulyan, Katherine Donahoe, Liang Shi, Christine M. Isborn. “Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol.” J. Phys. Chem. B 2024.

   • This project used MolSpecPy to generate UV-Vis spectra!

2. Christopher A. Myers, Alan A. Chen. A Fluctuating Density Energy Model for RNA Nucleobase Interactions. ChemRxiv

   • Implimentation can be found at the AmberFD repo.

3. Mengwen Yan, Christopher A. Myers, Gregory M. John, Vincent E. Meyers, Alan A. Chen, Jeremy I. Feldblyum. Probing the Edges between Stability and Degradation of a Series of ZnSe-Based Layered Hybrid Semiconductors. Adv. Mater. Interfaces 2022.

4. Rebecca J. D'Esposito, Christopher A. Myers, Alan A. Chen, and Sweta Vangaveti, Challenges with simulating modified RNA: Insights into role and reciprocity of experimental and computational approaches. Genes 2022.

5. Christopher A. Myers, Rebecca J. D’Esposito, Daniele Fabris, Srivathsan V. Ranganathan, Alan A. Chen. CoSIMS: A Collision Simulator for Ion Mobility Spectrometry. J. Phys. Chem. B 2019.

   • Software can be found at the CoSIMS Repo!