Teresa Head‐Gordon

Also affiliated with Lawrence Berkeley National Laboratory, University of California System, Center for Theoretical Physics, NOAA Chemical Sciences Laboratory, Bioengineering Center, University of California, Berkeley

Biochemistry, Genetics and Molecular BiologyPhysics and AstronomyMaterials Science

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 1%percentile

7.6Author DataRank

Indexed papers

3in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 3 indexed papers attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Digital Discovery(2022)10.1039/d2dd00008c

Top 6%

3.7DataRank

Top 6%134 citations

Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher J. Stein +8 more

Papers

Driven by 29 papers — median percentile 94. Top paper: “NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces”.

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Digital Discovery(2022)10.1039/d2dd00008c

Top 6%

3.7DataRank

Top 6%134 citations

Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Kumar Das, Christopher J. Stein +8 more

PED in 2021: a major update of the protein ensemble database for intrinsically disordered proteins

Nucleic Acids Research(2020)10.1093/nar/gkaa1021

Top 6%

3.5DataRank

Top 6%154 citations

Elizabeth Martínez‐Pérez, Federica Quaglia, András Hatos, Lucía B. Chemes, Javier Iserte +35 more

Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data

Chemical Science(2020)10.1039/c9sc06561j

N/A

0.635DataRank · unranked

68 citations

Kochise Bennett, Yuchen Liu, Michael V. Martin, Teresa Head‐Gordon, Jie Li

UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures

Journal of the American Chemical Society(2024)10.1021/jacs.4c10474

N/A

0.567DataRank · unranked

13 citations

Jie Li, Robert Konrat, Gerald Platzer, Teresa Head‐Gordon, Aleksandra L. Ptaszek

A curated rotamer library for common post-translational modifications of proteins

Bioinformatics(2024)10.1093/bioinformatics/btae444

Top 41%

0.460DataRank

Top 41%8 citations

Shubhankar A Naik, Zi Hao Liu, Julie D. Forman‐Kay, Teresa Head‐Gordon, Oufan Zhang

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.2c00933

N/A

0.425DataRank · unranked

16 citations

Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe +3 more

Tuning the free energy of host–guest encapsulation by cosolvent

Physical Chemistry Chemical Physics(2025)10.1039/d5cp00661a

N/A

0.345DataRank · unranked

9 citations

Kay T. Xia, Simone Pezzotti, Gerhard Schwaab, Robert G. Bergman, Kenneth N. Raymond +5 more

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

The Journal of Chemical Physics(2023)10.1063/5.0145130

N/A

0.330DataRank · unranked

8 citations

Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang +6 more

AlphaFlex: Ensembles of the human proteome representing disordered regions

bioRxiv (Cold Spring Harbor Laboratory)(2025)10.1101/2025.11.24.690279

N/A

0.208DataRank · unranked

3 citations

Oufan Zhang, Stefano De Castro, Kunyang Sun, Hamidreza Ghafouri, Omar Abdelghani Attafi +7 more

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

JACS Au(2021)10.1021/jacsau.0c00030

N/A

0DataRank · unranked

93 citations

Jie Li, Hyun Dong Ha, Jakob C. Dahl, Justin C. Ondry, Ivan A. Moreno‐Hernandez +3 more

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Journal of Chemical Theory and Computation(2021)10.1021/acs.jctc.1c00118

N/A

0DataRank · unranked

80 citations

Hongxia Hao, Songchen Tan, Xingyi Guan, Katheryn A. Penrod, Dooman Akbarian +9 more

Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins

International Journal of Molecular Sciences(2021)10.3390/ijms22073420

N/A

0DataRank · unranked

17 citations

Akshaya Kumar Das, James Lincoff, Sukanya Sasmal, Sara Y. Cheng, Robert M. Vernon +3 more

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

ChemRxiv(2021)10.26434/chemrxiv.12986075.v2

N/A

0DataRank · unranked

1 citations

Jie Li, Hyun Dong Ha, Jakob C. Dahl, Justin C. Ondry, Ivan A. Moreno‐Hernandez +3 more

Faculty Opinions recommendation of The role of conformational entropy in molecular recognition by calmodulin.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature(2020)10.3410/f.722886322.793576318

N/A

0DataRank · unranked

0 citations

Teresa Head‐Gordon

M-Chem: a modular software package for molecular simulation that spans scientific domains

Molecular Physics(2022)10.1080/00268976.2022.2129500

N/A

0DataRank · unranked

6 citations

Joseph P. Heindel, Xingyi Guan, Itai Leven, Hongxia Hao, Pavithra M. Naullage +9 more

ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs

ACS Central Science(2023)10.1021/acscentsci.3c01087

N/A

0DataRank · unranked

150 citations

Oufan Zhang, Ha L. Nguyen, Nakul Rampal, Ali H. Alawadhi, Zichao Rong +5 more

The Energetic Origins of Pi–Pi Contacts in Proteins

Journal of the American Chemical Society(2023)10.1021/jacs.3c09198

N/A

0DataRank · unranked

52 citations

Meili Liu, Leila Pujal, Matthias Loipersberger, Maria Tsanai, Robert M. Vernon +5 more

Local Disordered Region Sampling (LDRS) for ensemble modeling of proteins with experimentally undetermined or low confidence prediction segments

Bioinformatics(2023)10.1093/bioinformatics/btad739

N/A

0DataRank · unranked

17 citations

João M. C. Teixeira, Oufan Zhang, Thomas E. Tsangaris, Jie Li, Claudiu C. Gradinaru +3 more

Faculty Opinions recommendation of Extreme electric fields power catalysis in the active site of ketosteroid isomerase.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature(2020)10.3410/f.725283737.793576286

N/A

0DataRank · unranked

0 citations

Teresa Head‐Gordon

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

ChemRxiv(2020)10.26434/chemrxiv.12986075.v1

N/A

0DataRank · unranked

4 citations

Jie Li, Hyun Dong Ha, Jakob C. Dahl, Teresa Head‐Gordon, A. Paul Alivisatos +1 more

Local Disordered Region Sampling (LDRS) for Ensemble Modeling of Proteins with Experimentally Undetermined or Low Confidence Prediction Segments

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.07.25.550520

N/A

0DataRank · unranked

3 citations

João M. C. Teixeira, Oufan Zhang, Thomas E. Tsangaris, Jie Li, Claudiu C. Gradinaru +3 more

AutoDetect-mNP: An Unsupervised Machine Learning Algorithm for Automated Analysis of Transmission Electron Microscope Images of Metal Nanoparticles

ChemRxiv(2020)10.26434/chemrxiv.12986075

N/A

0DataRank · unranked

4 citations

Jie Li, Hyun Dong Ha, Jakob C. Dahl, Justin C. Ondry, Ivan A. Moreno‐Hernandez +3 more

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

Proceedings of the National Academy of Sciences(2020)10.1073/pnas.2012545117

N/A

0DataRank · unranked

2 citations

Trandon A. Bender, Simone Pezzotti, Wan‐Lu Li, Gerhard Schwaab, Robert G. Bergman +5 more

Computational Methods to Investigate Intrinsically Disordered Proteins and their Complexes

PubMed(2024)10.48550/arxiv.2409.02240

N/A

0DataRank · unranked

1 citations

Maria Tsanai, Oufan Zhang, Julie D. Forman‐Kay, Teresa Head‐Gordon, Zi Hao Liu

Biological Insights from Integrative Modeling of Intrinsically Disordered Protein Systems

arXiv (Cornell University)(2024)10.48550/arxiv.2412.19875

N/A

0DataRank · unranked

0 citations

Maria Tsanai, Oufan Zhang, Teresa Head‐Gordon, Julie D. Forman‐Kay, Zi Hao Liu

Extended experimental inferential structure determination method in determining the structural ensembles of disordered protein states

Communications Chemistry(2020)10.1038/s42004-020-0323-0

N/A

0DataRank · unranked

67 citations

Mojtaba Haghighatlari, Mickaël Krzeminski, João M. C. Teixeira, Gregory-Neal W Gomes, Claudiu C. Gradinaru +3 more

Biological insights from integrative modeling of intrinsically disordered protein systems

Current Opinion in Structural Biology(2025)10.1016/j.sbi.2025.103063

N/A

0DataRank · unranked

8 citations

Maria Tsanai, Oufan Zhang, Teresa Head‐Gordon, Julie D. Forman‐Kay, Zi Hao Liu

Determining the Role of Electrostatics in the Making and Breaking of the Caprin1–ATP Nanocondensate

The Journal of Physical Chemistry B(2025)10.1021/acs.jpcb.5c01925

N/A

0DataRank · unranked

4 citations

Teresa Head‐Gordon, Maria Tsanai

Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods

Chem(2020)10.1016/j.chempr.2020.05.014

N/A

0DataRank · unranked

119 citations

Jie Li, Farnaz Heidar‐Zadeh, Yuchen Liu, Xingyi Guan, Teresa Head‐Gordon +1 more

Teresa Head‐Gordon

Indexed papers

Top data-sharing exemplar

Papers