• 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!
• December 10, 2019: Heejune Park, a graduate of University of San Francisco, joins our research group as a Ph.D. candidate. Welcome!
• September 5, 2019: Our collaborative paper with the Crabtree Lab, Xu Z et al. "Ab initio Study of Ground-state CS Photodissociation via Highly Excited Electronic States", is published in Astrophysical Journal. (DOI, PDF)
• July 18, 2019: Our new paper, Wang L-P and Song CC, "Car-Parrinello Monitor for more robust Born-Oppenheimer molecular dynamics", is published in Journal of Chemical Theory and Computation. (DOI, PDF)
• July 17, 2019: Our new paper, Qiu Y et al. "Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data", is published in Journal of Physical Chemistry B. (DOI, PDF)
• July 16, 2019: Lee-Ping traveled to Furman University to instruct a MolSSI coding workshop for undergraduate researchers participating in the 2019 MERCURY conference.
• June 14, 2019: Congratulations to Minh for winning a cavalcade of awards at the department and university levels! Minh will continue his studies in Chemistry at the Ph.D. program in UCLA in the coming year.
- Outstanding Graduating Senior
- Departmental Citation
- Departmental Honors Research Distinction
- Royal Society of Chemistry Certificate of Excellence
• June 18, 2019: Christina Yeo (UCD '22, Physics) has joined our group as an undergraduate researcher. Welcome!
• May 18, 2019: Congratulations to Brian Yuen for winning the best presenter award at the Larock undergraduate research conference!!
• April 17, 2019: Our collaborative paper with the Goodin Lab, Chuo S-W et al. "An Intermediate Conformational State of Cytochrome P450cam-CN in Complex with Putidaredoxin", is published in Biochemistry. (DOI, PDF)
• February 19, 2019: LPW's new book chapter, "Force Field Development and Nanoreactor Chemistry", is published in the Computational Approaches for Chemistry Under Extreme Conditions series. (DOI)
• January 10, 2019: Dr. Yudong Qiu and Hyesu Jang have received research fellowships from the Open Force Field Consortium, an pharmaceutical industry funded research collaboration to build small molecule force fields involving five research groups at five institutions.
• December 10, 2018: Jesi Lee, a graduate of San Francisco State University, joins our research group as a Ph.D. candidate. Welcome!
• December 10, 2018: Nathan Yoshino, a graduate of Ohio State University, joins our research group as a Ph.D. candidate. Welcome!
• December 10, 2018: Zhecheng He, a graduate of Zhejiang University in China, joins our research group as a Ph.D. candidate. Welcome!
• October 20, 2018: Ruimeng Wang (UCD '21, Chemistry) has joined our group as an undergraduate researcher. Welcome!
• October 1, 2018: Our collaborative NIH-funded project to identify small molecule metabolites with the Fiehn Lab in the Genome Center has officially begun.
• August 16, 2018: LPW's collaborative paper, Wade et al. "Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties", is published in Journal of Chemical Information and Modeling. (DOI, PDF)
• June 18, 2018: Lauren Younger, a junior student from Northern Arizona University, has joined our group for the summer as part of the ChemEnergy REU program. Welcome!
• June 12, 2018: Our new paper, Qiu Y et al. "Polarizable Molecular Simulations Reveal How Silicon-Containing Functional Groups Govern the Desalination Mechanism in Nanoporous Graphene", is published in Journal of Chemical Theory and Computation. (DOI, PDF)
• June 11, 2018: Congratulations to Nanhao Chen for passing his qualifying exam and becoming a Doctoral Candidate!
• June 11, 2018: Dr. Yudong Qiu has been awarded a Software Fellowship from the NSF-sponsored Molecular Sciences Software Institute (MolSSI)! These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software that will benefit the broader field of computational molecular sciences, including molecular simulation, quantum chemistry, and materials science.
• April 25, 2018: Congratulations on Hyesu Jang becoming a Doctoral Candidate!
• April 17, 2018: We're happy to announce the Joint OpenFF-XtalPi Distinguished Postdoctoral Fellowship, a new and exciting opportunity for prospective postdocs. Please see the following job announcement and send applications to Lee-Ping Wang. (PDF)
• March 16, 2018: Congratulations on Lisa Gong becoming a Doctoral Candidate!
• January 28, 2018: Our paper, Jang et al. "Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst", is published in Chemical Science! Our cover image is featured on the front cover of the March 14 issue. (DOI, PDF)
• November 23, 2017: LPW's coauthored paper with Omar Demerdash and Teresa Head-Gordon, "Advanced models for water simulation", is published in WIRES Computational Molecular Science. (DOI, PDF)
• September 25, 2017: Our collaborative research proposal to study carbohydrates using molecular mechanics (PI: Prof. Xi Chen) is selected for funding by NIH!
• September 7, 2017: Our collaborative research proposal to study photodissociation (PI: Prof. Kyle Crabtree) is selected for funding by the NASA Astrophysics Program!
• July 26, 2017: LPW's coauthored paper with Peter Eastman and Vijay Pande, "OpenMM 7: Rapid development of high performance algorithms for molecular dynamics", is published in PLOS Computational Biology. (DOI, PDF)
• July 24, 2017: Our collaborative research proposal to study metamorphic proteins (PI: Prof. Andy LiWang at UC Merced) is selected for funding by the Army Research Office!
• June 19, 2017: John Stoppelman, an undergraduate student at Loras College, joins the research group for the summer as part of the NSF-sponsored ChemEnergy REU program. Welcome!
• March 23, 2017: LPW's research proposal to study deep eutectic solvents is selected for funding by the ACS Petroleum Research Fund!
• March 17, 2017: LPW's paper with Vijay Pande, "Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15", is published in the Journal of Physical Chemistry B. (DOI, PDF)
• January 12, 2017: LPW's coauthored paper with Yihan Shao, "An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches", is published in Journal of Chemical Theory and Computation. (DOI, PDF)
• December 6, 2016: Hyesu Jang, a graduate of Ewha Women's University in Korea, joins our research group as a Ph.D. candidate. Welcome!
• December 6, 2016: Nanhao Chen, a graduate of Sun Yat-Sen University in China, joins our research group as a Ph.D. candidate. Welcome!
• December 6, 2016: Lisa Gong, a graduate of UC Davis, joins our research group as a Ph.D. candidate. Welcome!
• November 28, 2016: LPW's coauthored paper with Xi Chen, "A Chemical Biology Solution to Problems with Studying Biologically Important but Unstable 9-O-Acetyl Sialic Acids", is published in ACS Chemical Biology. (DOI, PDF)
• October 27, 2016: LPW's coauthored paper with Keri McKiernan and Vijay Pande, "Training and Validation of a Liquid-Crystalline Phospholipid Bilayer Force Field", is published in Journal of Chemical Theory and Computation. (DOI, PDF)
• August 11, 2016: LPW's coauthored paper with Teresa Head-Gordon, "Advanced Potential Energy Surfaces for Molecular Simulation", is published in the Journal of Physical Chemistry B. (DOI, PDF)
• August 6, 2016: LPW's coauthored paper with Chi-Yuen Wang and Michael Manga, "Large earthquakes create vertical permeability by breaching aquitards", is published in Water Resources Research. (DOI, PDF)
• June 12, 2016: Johnson Liu, an undergraduate student at University of the Pacific, joins the research group for the summer as part of the NSF-sponsored ChemEnergy REU program. Welcome!
• June 6, 2016: LPW's paper, "Geometry optimization made simple with translation and rotation coordinates", is published in the Journal of Chemical Physics. (DOI, PDF)
• December 18, 2015: LPW's paper with Todd Martínez, "Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways", is published in Journal of Chemical Theory and Computation. (DOI, PDF)
• December 6, 2015: Marshall Hutchings, a graduate of Brigham Young University, joins our research group as a Ph.D. candidate. Welcome!
• December 3, 2015: Yudong Qiu, a recent graduate from Fritz Schaefer's research group at the University of Georgia, is coming to join us at UC Davis as a postdoctoral researcher. Welcome!
• November 17, 2015: LPW's coauthored paper with Chenchen Song and Todd Martínez, "Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients", is published in the Journal of Chemical Theory and Computation. (DOI, PDF)
• October 20, 2015: LPW's coauthored paper with Robert McGibbon and Vijay Pande, "MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories", is published in Biophysical Journal. (DOI, PDF)
• September 1, 2015: We would like to thank Walt Disney Imagineering for their generous gift to support fundamental research in water purification technology using molecular dynamics simulation.
• July 7, 2015: LPW's coauthored paper with Pengyu Ren, "United polarizable multipole water model for molecular mechanics simulation", is published in the Journal of Chemical Physics. (DOI, PDF)
• July 7, 2015: LPW's coauthored paper with Chenchen Song and Todd Martínez, "Efficient implementation of effective core potential integrals and gradients on graphical processing units", is published in the Journal of Chemical Physics. (DOI, PDF)
• July 1, 2015: The research group at UC Davis is officially open for business.