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Energy Conversion Catalysis

Ab Initio Nanoreactor

Force Field Development

• November 2, 2022: Our new paper, Reeves HL et al. "The impact of conformational sampling on firstprinciples calculations of vicinal COCH J-couplings in carbohydrates", is published in Glycobiology. (DOI, PDF)

• October 17, 2022: Our new paper, Yeo C et al. "Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides", is published in Journal of Physical Chemistry A. (DOI, PDF)

• September 26, 2022: Jessica Flowers (UCD '23, Chemical Physics) has joined our group as an undergraduate researcher. Welcome!

• September 2, 2022: Our collaborative paper with the Chen Lab, Oh L et al. "O-Acetyl Migration within the Sialic Acid Side Chain: A Mechanistic Study Using the Ab Initio Nanoreactor", is published in Biochemistry. (DOI, PDF)

• August 20, 2022: Our collaborative paper with the Chen Lab, Oh L et al. "SARS-CoV-2 and MERS-CoV Spike Protein Binding Studies Support Stable Mimic of Bound 9-O-Acetylated Sialic Acids", is published in Molecules. (DOI, PDF)

• June 14, 2022: Our collaborative paper with the Tantillo Lab, Nguyen Q et al. "Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages", is published in Journal of American Chemical Society. (DOI, PDF)

• April 28, 2022: Our collaborative paper with the Crabtree Lab and Ng lab, Xu Z et al. "Multireference configuration interaction study of the predissociation of C2 via its F1Πu state", is published in Journal of Chemical Physics. (DOI, PDF)

• January 12, 2022: Our collaborative paper with the Fiehn Lab and Tantillo lab, Lee J et al. "Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines", is published in Metabolites. (DOI, PDF)

• January 6, 2022: Our collaborative paper with the Britt Lab, Rao G et al. "Accumulation and Pulse Electron Paramagnetic Resonance Spectroscopic Investigation of the 4-Oxidobenzyl Radical Generated in the Radical S-Adenosyl-l-methionine Enzyme HydG", is published in Biochemistry. (DOI, PDF)

• November 10, 2021: Congratulations to Heejune Park for passing his qualifying exam and becoming a Doctoral Candidate!

• October 27, 2021: Our collaborative paper with the Britt Lab, Britt R et al. "Proposed Mechanism for the Biosynthesis of the [FeFe] Hydrogenase H-Cluster: Central Roles for the Radical SAM Enzymes HydG and HydE", is published in ACS Bio & Med Chem Au. (DOI, PDF)

• September 27, 2021: Our collaborative paper with the Britt Lab, Chen N et al. "Quantum Chemical Study of a Radical Relay Mechanism for the HydG-Catalyzed Synthesis of a Fe(II)(CO)2(CN) cysteine Precursor to the H-Cluster of [FeFe] Hydrogenase", is published in Biochemistry. (DOI, PDF)

• September 22, 2021: Our new paper, Qiu Y et al. "Development and Benchmarking of Open Force Field v1.0.0 – the Parsley Small-Molecule Force Field", is published in Journal of Chemical Theory and Computation. (DOI, PDF)

• September 16, 2021: Our collaborative paper with the LiWang Lab at UC Merced, Das M et al. "Identification and characterization of metamorphic proteins: Current and future perspectives", is published in Biopolymers. (DOI, PDF)

• May 12, 2021: Our collaborative paper with the Fiehn Lab and Tantillo lab, Borges R et al. "Quantum Chemistry Calculations for Metabolomics", is published in Chemical Reviews. (DOI, PDF)

• March 30, 2021: Congratulations to Nathan Yoshino for being chosen for the Professors for the Future program!

• March 26, 2021: Our collaborative paper with the Chen lab, Borges R et al. "Reversible O-Acetyl Migration within the Sialic Acid Side Chain and Its Influence on Protein Recognition", is published in ACS Chemical Biology. (DOI, PDF)

• October 6, 2020: Our new paper, Chen N et al. "Sequence-Based Prediction of Metamorphic Behavior in Proteins", is published in Biophysical Journal. (DOI, PDF)

• March 27, 2020: Congratulations to Jesi Lee for passing his qualifying exam and becoming a Doctoral Candidate!

• May 16, 2020: Congratulations to Hanna Reeves and Ruimeng Wang for winning the best presenter award at the Larock undergraduate research conference!!

• May 7, 2020: Our NIH COVID-19 supplement with Prof. Xi Chen (UC Davis) and Prof. Ajut Varki (UC San Diego) got funded.

• April 29, 2020: Congratulations to Zhecheng He for passing his qualifying exam and becoming a Doctoral Candidate!

• April 3, 2020: Our collaborative paper with the Gilson Lab at UC San Diego, Schauperl M et al. "Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)", is published in Communications Chemistry. (DOI, PDF)

• March 26, 2020: LPW got promoted to an Associate Professor. Congratulations!

• March 2, 2020: Congratulations to Nathan Yoshino for passing his qualifying exam and becoming a Doctoral Candidate!

• January 31, 2020: Our new paper, Hutchings M et al. "Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations", is published in Journal of Chemical Theory and Computation. (DOI, PDF)

• January 7, 2020: Roy Yi (UCD '22, Computer Science) has joined our group as an undergraduate researcher. Welcome!

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