Teresa Head-Gordon

27 papers B 1Journal 25Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.
J. Chem. Inf. Model.
Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera
2026 J jnl
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer Learning.
J. Chem. Inf. Model.
Justin Purnomo, Caitlin Kim, Kunyang Sun, Yingze Wang, Teresa Head-Gordon
2025 J jnl
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents.
CoRR
Yuanqi Du, Botao Yu, Tianyu Liu, Tony Shen, Junwu Chen, Jan G. Rittig, Kunyang Sun, Yikun Zhang, Zhangde Song, Bo Zhou, Cassandra Masschelein, Yingze Wang, Haorui Wang, Haojun Jia, Chao Zhang, Hongyu Zhao, Martin Ester, Teresa Head-Gordon, Carla P. Gomes, Huan Sun, Chenru Duan, Philippe Schwaller, Wengong Jin
2025 J jnl
Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.
J. Chem. Inf. Model.
Kunyang Sun, Yingze Wang, Justin Purnomo, Teresa Head-Gordon
2025 J jnl
SynLlama: Generating Synthesizable Molecules and Their Analogs with Large Language Models.
CoRR
Kunyang Sun, Dorian Bagni, Joseph M. Cavanagh, Yingze Wang, Jacob M. Sawyer, Andrew Gritsevskiy, Teresa Head-Gordon
2024 J jnl
A curated rotamer library for common post-translational modifications of proteins.
Bioinform.
Oufan Zhang, Shubhankar A. Naik, Zi Hao Liu, Julie D. Forman-Kay, Teresa Head-Gordon
2024 J jnl
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.
J. Chem. Inf. Model.
Jie Li, Oufan Zhang, Kunyang Sun, Yingze Wang, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L. Kearns, Conor D. Parks, Rommie E. Amaro, Teresa Head-Gordon
2024 J jnl
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration.
CoRR
Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy, Dorian Bagni, Thomas D. Bannister, Teresa Head-Gordon
2023 J jnl
Local Disordered Region Sampling (LDRS) for ensemble modeling of proteins with experimentally undetermined or low confidence prediction segments.
Bioinform.
Zi Hao Liu, João M. C. Teixeira, Oufan Zhang, Thomas E. Tsangaris, Jie Li, Claudiu C. Gradinaru, Teresa Head-Gordon, Julie D. Forman-Kay
2023 J jnl
SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures.
J. Open Source Softw.
Zi Hao Liu, Oufan Zhang, João M. C. Teixeira, Jie Li, Teresa Head-Gordon, Julie D. Forman-Kay
2023 J jnl
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity.
Nat. Comput. Sci.
Xingyi Guan, Joseph P. Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon
2021 J jnl
Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation.
J. Comput. Phys.
Dong An, Sara Y. Cheng, Teresa Head-Gordon, Lin Lin, Jianfeng Lu
2021 J jnl
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction.
J. Chem. Inf. Model.
Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, Teresa Head-Gordon
2017 J jnl
PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.
J. Comput. Chem.
Lisa E. Felberg, David H. Brookes, Eng-Hui Yap, Elizabeth Jurrus, Nathan A. Baker, Teresa Head-Gordon
2011 J jnl
Reliable protein structure refinement using a physical energy function.
J. Comput. Chem.
Matthew S. Lin, Teresa Head-Gordon
2011 J jnl
The Dynamical Mechanism of Auto-Inhibition of AMP-Activated Protein Kinase.
PLoS Comput. Biol.
Cheng Peng, Teresa Head-Gordon
2010 J jnl
Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles.
PLoS Comput. Biol.
Jonathan E. Kohn, Pavel V. Afonine, Jory Z. Ruscio, Paul D. Adams, Teresa Head-Gordon
2010 J jnl
How hot? Systematic convergence of the replica exchange method using multiple reservoirs.
J. Comput. Chem.
Jory Z. Ruscio, Nicolas L. Fawzi, Teresa Head-Gordon
2004 J jnl
A new load-balancing strategy for the solution of dynamical large-tree-search problems using a hierarchical approach.
IBM J. Res. Dev.
Silvia N. Crivelli, Teresa Head-Gordon
2004 J jnl
An optimization approach to the problem of protein structure prediction.
Math. Program.
Elizabeth Eskow, Brett W. Bader, Richard H. Byrd, Silvia N. Crivelli, Teresa Head-Gordon, Vincent Lamberti, Robert B. Schnabel
2003 J jnl
Cool walking: A new Markov chain Monte Carlo sampling method.
J. Comput. Chem.
Scott Brown, Teresa Head-Gordon
2002 J jnl
Protein Engineering Study of Protein L by Simulation.
J. Comput. Biol.
Jon M. Sorenson, Teresa Head-Gordon
2001 J jnl
Computational challenges in structural and functional genomics.
IBM Syst. J.
Teresa Head-Gordon, John C. Wooley
2000 J jnl
A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure.
Comput. Chem.
Silvia N. Crivelli, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Richard Yu, Thomas M. Philip, Teresa Head-Gordon
2000 J jnl
Matching Simulation and Experiment: A New Simplified Model for Simulating Protein Folding.
J. Comput. Biol.
Jon M. Sorenson, Teresa Head-Gordon
2000 B conf
Matching simulation and experiment (extended abstract): a new simplified model for simulating protein folding.
RECOMB
Jon M. Sorenson, Teresa Head-Gordon
1999 — conf
A Hierarchical Approach for Parallelization of a Global Optimization Method for Protein Structure Prediction.
Euro-Par
Silvia N. Crivelli, Teresa Head-Gordon, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel