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:
- PySCES A nonadiabatic, semiclassics simulation program that interfaces with TeraChem and GAMESS electronic structure programs. Article PDF | Publisher
- This project also utilized the TeraChem Protobuffer Client to conenct to GPU computing nodes.
- MolSpecPy A Python package for simulating various optical spectroscopies from quantum chemistry data. My recent publication that utilizes various improvements to the code can be found here.
- Python tutorial demonstrating how one can improve computational effeciency for high performance computing environments with Numpy, just-in-time compilation, and multiprocessing.
- AmberFD library for extending OpenMM with a fluctuating density model (pre-print ChemRxiv). Also check out it's documentation!
- The parameterization also used a nonlinear RESP charge and density fitting program that works with Q-Chem outputs.
- 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
- An OpenMM program that computes interaction energies between analytes
- Machine learning for excited states and nonadiabatic molecular dynamics
- Polariton and optical cavity models
If you are an employeer and would like to know more about my proprietary research repositories, please reach using any of my contact methods listed above. Due to potential conflicts of interest and active NDAs, only academic projects can be discussed.
- 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
- Machine Learning: PyTorch, Scikit-Learn, SciPy, NumPy, and Pandas; familiarity in Kera's and TensorFlow.
- 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. Machine Learning: Experience with deep neural networks, nonlinear and kernel ridge regression, and clusting algorithms. Familarity with convolutional neural networks and general parameterization techniques.
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
LinkedInIf 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. A complete list of my publications can be found on my Google Scholar.
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Christopher A. Myers, Ken Miyazaki, Thomas Trepl, Christine M. Isborn, and Nandini Ananth. “GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics”. In Review, 2024. Article PDF | J. Phys. Chem. B
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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!
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Christopher A. Myers, Alan A. Chen. "A Fluctuating Density Energy Model for RNA Nucleobase Interactions." ChemRxiv
- Implimentation can be found at the AmberFD repo.
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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.
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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.
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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!