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Teresa Head‐Gordon

University of California

67H-index
394Paper Count
2.3WCitation Count
Published Papers 155
Publication Date
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Reply to the Correspondence on “Can Charge Transfer Across C–H···O Hydrogen Bonds Stabilize Oil Droplets in Water?”
errAngewandte Chemie-International Edition
IF16.9
err2026-08-28
err0
PREAI
errRuoqi Zhao; Hengyuan Shen; R. Allen LaCour; Joseph P. Heindel; Martin Head-Gordon; Teresa Head-Gordon
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errSave
SmileyLlama: modifying large language models for directed chemical space exploration
errNature Computational Science
IF18.3
err2026-05-11
err0
errOAAI
errJoseph M. Cavanagh; Kunyang Sun; Andrew Gritsevskiy; Dorian Bagni; Yingze Wang; Thomas D. Bannister; Teresa Head-Gordon
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errSave
The Interplay of Pauli Repulsion; Electrostatics; and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-07
err0
PREAI
errR. Allen LaCour; Ruoqi Zhao; Teresa Head-Gordon
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errSave
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-23
err1
PREAI
errMacDermott-Opeskin, Hugo; Scheen, Jenke; Wognum, Cas; Horton, Joshua T.; West, Devany; Payne, Alexander Matthew; Castellanos, Maria A.; Colby, Sean; Griffen, Edward; Cousins, David; Stacey, Jessica; Reid, Lauren; Aschenbrenner, Jasmin Cara; Fearon, Daren; Balcomb, Blake; Marples, Peter; Tomlinson, Charles W. E.; Lithgo, Ryan; Godoy, Andre S.; Winokan, Max; Barr, Haim; Lahav, Noa; Lavi, Michael; Duberstein, Shirley; Cohen, Galit; Fate, Gwendolyn; Lefker, Bruce; Robinson, Ralph; Szommer, Tamas; Lynch, Nick; Minh, David D. L.; Van Ngoc Thuy La; Kang, Lulu; Huddleston, Kate; Renslow, Ryan; Tollefson, Mallory; Walters, W. Patrick; Xu, Cynthia; Hsu, Jonny; St-Laurent, Julien; Etsmoberg, Honore; Zhu, Lu; Quirke, Andrew; Haleem, Mohamed Iliyas Abdul; Alibay, Irfan; Baid, Gunjan; Birnbaum, Benjamin; Bishop, Kevin P.; Bohorquez, Hugo; Bose, Ashmita; Brown, C. J.; Burns, Jackson; Cai, Lianjin; Cedeno, Ruel; de Cesco, Stephane; Chupakhin, Vladimir; Clark, Finlay; Cole, Daniel J.; Corbi-Verge, Carles; Danial, Muhammad; Davi, Alec; Dehaen, Wim; Doering, Niklas Piet; Dougha, Alexis; Dreanic, Marie-Pierre; Eakin, Bryce; Ehrlich, Anatol; Elijosius, Rokas; Fulop, Jozef; Gitter, Anthony; Goossens, Kenneth; Gu, Yaowen; Head-Gordon, Teresa; Hoffer, Laurent; Hofmans, Johan; Jiang, Ellena; Kaminow, Benjamin; Khosravi, Sina; Khoualdi, Asma Feriel; Lenselink, Eelke Bart; Liu, Zhirong; Liu, Yue; Liu, Sijie; Ma, Yizhou; Maher, Patrick; Mayer, Imke; Mendez-Lucio, Oscar; Mey, Antonia S. J. S.; Michel, Julien; Montanari, Floriane; Niu, Taoyu; Ogino, Ryusei; Palaniappan, Ashok; Pan, Xiaolin; Patnaik, Auro; Pham, Long-Hung; Pinto, Luis; Purnomo, Justin; Rich, Alex; Schaaf, Lars; Schran, Christoph; Singh, Rajeev Kumar; Srilakshmi, Mounika; Srivastava, Satya Pratik; Sun, Kunyang; Sun, Zhaoxi; Talagayev, Valerij; Balakrishnan, Balamurugan Thirukonda Subramanian; Titus, Ida; Tkatchenko, Alexandre; Treyde, Wojtek; Tricarico, Giovanni; Tripp, Austin; Vithayapalert, Nopsinth; Wang, Yingze; Wasi, Azmine Toushik; Wedig, Steffen; Wolber, Gerhard; Xu, Bofei; Zhou, Weijun; von Delft, Frank; Lee, Alpha; Kirkegaard, Karla; Sjo, Peter; Fraser, James S.; Chodera, John D.
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Foundation models for atomistic simulation of chemistry and materials
errNature Reviews Chemistry
IF51.7
err2026-02-11
err0
PREAI
errEric C.-Y. Yuan; Yunsheng Liu; Junmin Chen; Peichen Zhong; Sanjeev Raja; Tobias Kreiman; Santiago Vargas; Wenbin Xu; Martin Head-Gordon; Chao Yang; Samuel M. Blau; Bingqing Cheng; Aditi Krishnapriyan; Teresa Head-Gordon
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errSave
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer Learning
errJournal of Chemical Information and Modeling
IF5.3
err2026-02-06
err0
PREAI
errJustin Purnomo; Caitlin Kim; Kunyang Sun; Yingze Wang; Teresa Head-Gordon
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errSave
Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2026-01-01
err0
PREAI
errLi, Jie; Guan, Xingyi; Zhang, Oufan; Sun, Kunyang; Wang, Yingze; Bagni, Dorian; Head-Gordon, Teresa
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errSave
Improved Treatment of 1-4 Interactions in Force Fields for Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errAbdullah, Aalim S.; Wang, Yingze; Menger, Maximilian F. S. J.; Sami, Selim; Head-Gordon, Teresa
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errSave
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction
errJournal of Chemical Information and Modeling
IF5.3
err2025-10-28
err0
PREAI
errKunyang Sun; Yingze Wang; Justin Purnomo; Teresa Head-Gordon
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errSave
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models
errACS Central Science
IF10.4
err2025-09-17
err0
errOAAI
errKunyang Sun; Dorian Bagni; Joseph M. Cavanagh; Yingze Wang; Jacob M. Sawyer; Bo Zhou; Andrew Gritsevskiy; Oufan Zhang; Teresa Head-Gordon
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errSave
Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?
errAngewandte Chemie International Edition
IF16.9
err2025-09-13
err0
errOAAI
errRuoqi Zhao; Hengyuan Shen; R. Allen LaCour; Joseph P. Heindel; Martin Head-Gordon; Teresa Head-Gordon
errShare
errSave
Introduction: Electric Fields in Chemistry and Biology
errChemical Reviews
IF55.8
err2025-08-13
err0
PREAI
errSteven G. Boxer; Teresa Head-Gordon
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errSave
Author Correction: The role of charge in microdroplet redox chemistry
errNature Communications
IF15.7
err2025-08-06
err0
errOAAI
errJoseph P. Heindel; R. Allen LaCour; Teresa Head-Gordon
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errSave
Biological insights from integrative modeling of intrinsically disordered protein systems
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2025-05-30
err0
errOAAI
errZi Hao Liu; Maria Tsanai; Oufan Zhang; Teresa Head-Gordon; Julie D. Forman-Kay
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errSave
The Onset for Vibrationally Induced, Intramolecular Proton Transfer at Three Water Molecules in Microhydrated 4-Aminobenzoic Acid
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-05-19
err0
PREAI
errRana, Abhijit; Harville, Payten A.; Khuu, Thien; LaCour, R. Allen; Head-Gordon, Teresa; Johnson, Mark A.
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errSave
Determining the Role of Electrostatics in the Making and Breaking of the Caprin1-ATP Nanocondensate
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2025-05-02
err1
PREAI
errTsanai, Maria; Head-Gordon, Teresa
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errSave
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-01-21
err0
errOAAI
errHeindel, Joseph P.; Kim, Lukas; Head-Gordon, Martin; Head-Gordon, Teresa
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errSave
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Moller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All Terms
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-21
err1
PREAI
errWang, Zhenling; Ikeda, Kevin; Shen, Hengyuan; Loipersberger, Matthias; Zech, Alexander; Aldossary, Abdulrahman; Head-Gordon, Teresa; Head-Gordon, Martin
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errSave
Tuning the free energy of host-guest encapsulation by cosolvent
errPHYSICAL CHEMISTRY CHEMICAL PHYSICS
IF2.9
err2025-01-01
err0
errOAAI
errNolten, Melinda; Xia, Kay T.; Pezzotti, Simone; Schwaab, Gerhard; Bergman, Robert G.; Raymond, Kenneth N.; Toste, F. Dean; Head-Gordon, Teresa; Li, Wan-Lu
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errSave
A workflow to create a high-quality protein-ligand binding dataset for training, validation, and prediction tasks
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errWang, Yingze; Sun, Kunyang; Li, Jie; Guan, Xingyi; Zhang, Oufan; Bagni, Dorian; Zhang, Yang; Carlson, Heather A.; Head-Gordon, Teresa
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Research Directions

No research directions
Co-authors
Cooperation Journals
O
Omar M. Yaghi
H-index: 198 · Papers: 939
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
W
William A. Goddard
H-index: 184 · Papers: 2.4K
A
A. Paul Alivisatos
H-index: 174 · Papers: 724
J
John A. Pople
H-index: 142 · Papers: 735
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