Machine Learning Data Science

Remy F. Lalisse, Ph.D.

Email: *************@*****.*** linkedin.com/in/remy-lalisse-826a31186

Computational chemist with graduate and postdoc experience seeking to utilize expertise in quantum mechanics, python computational workflows, and machine learning for a position in data science

Experience

Osvaldo Gutierrez Research Group, Texas A&M University, Remote Postdoctoral Scholar 2022 - present

•Performed quasi classical molecular dynamics of Nickel catalytic cycles to understand the limitations to sp3-hybridized reagents that are not well understood with traditional DFT. Crucial in the prediction of non-IRC pathways that proceed via potential entropic intermediates.

•Reaction mechanism calculations resulted in two publications in the Journal of the American Chemical Society and one publication in Nature Catal.

Christopher Hadad Research Group, The Ohio State University, Graduate Researcher/Postdoc 2017 – 2022

•Performed molecular docking and molecular dynamics (MD) simulations to evaluate novel therapeutics in native, organophosphorus(OP)-inhibited and OP-aged forms of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Collaborative work with Battelle resulted in a publication in Toxicol. Sci.

•Guided our synthetic team in the discovery of novel quinone methide precursors (QMP) used in the treatment of aged-AChE or -BChE. Employed docking, force field parameterization of QMPs, followed by MD or QM/MM protocols.

•Provided molecular-level analysis of a Hydrogen Evolution Reaction (HER) Catalyst published in SN Applied Sciences. Performed DFT analysis on an air-tight ambient mass spectrometry strategy that resulted in a publication in Batteries & Supercaps as well as a patent for its design.

•Spectroscopic characterization of supramolecular complexes using UV–vis, Circular Dichroism and NMR calculations with electronic structure theory to develop novel mechanisms for conformational change via nudged elastic band coupled with DFT and steered MD. Collaborative work resulted in four publications in Angew. Chem., Chem. Eur. J., Langmuir, and Phys. Chem. Chem. Phys.

•Reaction mechanism calculations for small molecule catalysis in method development of novel Copper catalysts for synthetic applications enabling the construction of biologically relevant tertiary ether stereogenic centers with high enantioselectivity. This collaborative work resulted in two publications in ACS. Catalysis. and one publication in Synthesis.

•Method development of novel Cobalt (Co(I)) catalysts for regiodivergent hydroalkenylation reactions of 1,6-enynes, additionally with chiral bisphosphine ligands. Computations explained the regio- and enantioselectivities observed in hydroboration reactions. Collaborative work resulted in two publications in ACS Catal. and the Journal of the American Chemical Society.

José Gascon Research Group, The University of Connecticut, Storrs, CT, Undergraduate Researcher 2016

•Performed spectroscopic characterization (via UV-Vis and NMR) to delineate the relationships between structure, thermodynamic stability, aromaticity, and optical properties of several biologically relevant porpholactone regioisomers Additionally, studied the rates of reactions of type I, II, and III [3+2]-cycloadditions with porphyrin β,β -bond to rationalize counterintuitive reactivity with fluorinated porphyrins. Work resulted in two publications in J. Phys. Chem A and J. Org. Chem.

Education

The Ohio State University, Ph.D (Chemistry), Advisor: Dr. Christopher Hadad, GPA: 3.71/4.00

17-2022

• IBM-Zerner Best Graduate Student Award, 60th Sanibel Symposium

2020

SUNY Geneseo, B.S. (Chemistry), Advisor: Dr. Jeffrey Peterson, GPA: 3.48/4.00

13-2017

• REU program at the University of Connecticut, Advisor: Dr. Jose Gascon

2016

Remy F. Lalisse, Ph.D.

Email: *************@*****.*** linkedin.com/in/remy-lalisse-826a31186

Skills and Techniques

•Computational skills including electronic structure theory (including transition states), molecular docking, molecular dynamics, nudged elastic band methods, NMR simulations, and excited state (both TD-DFT and CASSCF methods) on a supercomputer with CPU and GPU capabilities.

•Data acquisition and analysis using Matlab, Origin, Mathematica, Python, Bash, Numpy, and RDKit.

•Proficient in ChemDraw, MS Office, and website design systems with Wordpress.

•Skilled at literature search and analysis, developing and validating computational protocols to teach graduate students how to run any simulation from small molecule catalysis (with Gaussian 16 and Orca) to large scale solvated proteins (with AMBER, GROMACS, Schrodinger, or MOE softwares)

Leadership

Computational Chemistry Course, The Ohio State University, Teaching assistant 2019 - 2020

•Created and distributed computational protocols for graduate and undergraduate chemists with no experience in computational software packages, amidst the pandemic where our computer lab was not available. Protocols included Gaussian 16, AMBER, Schrodinger, and Python/Bash scripting.

Chemistry Club, SUNY Geneseo, Treasurer 2016 - 2017

•Organized several events including Mole day (10/23/2017) where elementary and middle school children were brought to campus to gain awareness and reach out to the community about science.

Select Publications and Presentations

•Masson-Makdissi, J.; Lalisse, R. F.; Yuan, M.; Dherange, B. D.; Gutierrez, O.; Levin, M. D. Evidence for Dearomatizing Spirocyclization and Dynamic Effects in the Nitrogen Deletion of Tetrahydroisoquinoline. Journal of the American Chemical Society. 2024, 146, 17719 – 17727.

•Clay, W. K.; Buck, A. K.; He, Y.; Hernández Sánchez, D. N.; Ward, N. A.; Lear, J. M.; Nguyen, K. Q.; Clark, B. H.; Sapia, R. J.; Lalisse, R. F.; et al. Treatment of Organophosphorus Poisoning with 6-Alkoxypyridin-3-ol Quinone Methide Precursors: Resurrection of Methylphosphonate-Aged Acetylcholinesterase. Chem. Res. Toxicol. 2024, 37, 643-657.

•Lalisse, R. F. Dynamics in Nickel-Catalyzed Cross-Coupling Involving sp3-hybridized Fragments. Poster presentation, Physical Organic Chemistry Gordon Research Conference, Holderness, NH, June 2023.

•Lalisse, R. F.; Hadad, C. M.; Brückner, C.; Guberman-Pfeffer, M. J. [3 + 2]-Cycloadditions with Porphyrin β,β -Bonds: Theoretical Basis of the Counterintuitive meso-Aryl Group Influence on the Rates of Reaction. J. Org. Chem. 2023, 24, 16473 – 16482.

•Lalisse, R. F.; Pavlovic, R. Z.; Hadad, C. M.; Badjić, J. D. A Computational Study of Competing Conformational Selection and Induced Fit in an Abiotic System. PCCP. 2022, 24, 507 – 511.

•Herbort, J. H.; Lalisse, R. F.; Hadad, C. M.; RajanBabu, T. V. Cationic Co(I) Catalysts for Regiodivergent Hydroalkenylation of 1,6-Enynes. An Uncommon cis-β-C–H Activation Leads to Z-Selective Coupling of Acrylates. ACS Catal. 2021, 11, 9191-9205.

•McGarry, K. G.; Lalisse, R. F. et al. A Novel, Porcinated Human Butyrylcholinesterase Catalytically Degrades the Chemical Warfare Nerve Agent, Sarin. Toxicol. Sci. 2020, 141, 133 – 146.

26 publications, 1 manuscript in prep, and 5 presentations (references available upon request)

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