Teresa Head-Gordon

According to our database, Teresa Head-Gordon authored at least 21 papers between 1999 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design.

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

J. Chem. Inf. Model., 2024

SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration.

Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy, Dorian Bagni, Thomas D. Bannister, Teresa Head-Gordon

CoRR, 2024

2023

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

Zi Hao Liu, João M. C. Teixeira, Oufan Zhang, Thomas E. Tsangaris, Jie Li, Claudiu C. Gradinaru, Teresa Head-Gordon, Julie D. Forman-Kay

Bioinform., December, 2023

SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures.

Zi Hao Liu, Oufan Zhang, João M. C. Teixeira, Jie Li, Teresa Head-Gordon, Julie D. Forman-Kay

J. Open Source Softw., June, 2023

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity.

Xingyi Guan, Joseph P. Heindel, Taehee Ko, Chao Yang, Teresa Head-Gordon

Nat. Comput. Sci., 2023

2021

Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation.

Dong An, Sara Y. Cheng, Teresa Head-Gordon, Lin Lin, Jianfeng Lu

J. Comput. Phys., 2021

Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction.

Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, Teresa Head-Gordon

J. Chem. Inf. Model., 2021

2017

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.

Lisa E. Felberg, David H. Brookes, Eng-Hui Yap, Elizabeth Jurrus, Nathan A. Baker, Teresa Head-Gordon

J. Comput. Chem., 2017

2011

The Dynamical Mechanism of Auto-Inhibition of AMP-Activated Protein Kinase.

Cheng Peng, Teresa Head-Gordon

PLoS Comput. Biol., 2011

Reliable protein structure refinement using a physical energy function.

Matthew S. Lin, Teresa Head-Gordon

J. Comput. Chem., 2011

2010

Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles.

Jonathan E. Kohn, Pavel V. Afonine, Jory Z. Ruscio, Paul D. Adams, Teresa Head-Gordon

PLoS Comput. Biol., 2010

How hot? Systematic convergence of the replica exchange method using multiple reservoirs.

Jory Z. Ruscio, Nicolas L. Fawzi, Teresa Head-Gordon

J. Comput. Chem., 2010

2004

An optimization approach to the problem of protein structure prediction.

Elizabeth Eskow, Brett W. Bader, Richard H. Byrd, Silvia N. Crivelli, Teresa Head-Gordon, Vincent Lamberti, Robert B. Schnabel

Math. Program., 2004

A new load-balancing strategy for the solution of dynamical large-tree-search problems using a hierarchical approach.

Silvia N. Crivelli, Teresa Head-Gordon

IBM J. Res. Dev., 2004

2003

Cool walking: A new Markov chain Monte Carlo sampling method.

Scott Brown, Teresa Head-Gordon

J. Comput. Chem., 2003

2002

Protein Engineering Study of Protein L by Simulation.

Jon M. Sorenson, Teresa Head-Gordon

J. Comput. Biol., 2002

2001

Computational challenges in structural and functional genomics.

Teresa Head-Gordon, John C. Wooley

IBM Syst. J., 2001

2000

Matching Simulation and Experiment: A New Simplified Model for Simulating Protein Folding.

Jon M. Sorenson, Teresa Head-Gordon

J. Comput. Biol., 2000

A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure.

Silvia N. Crivelli, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Richard Yu, Thomas M. Philip, Teresa Head-Gordon

Comput. Chem., 2000

Matching simulation and experiment (extended abstract): a new simplified model for simulating protein folding.

Jon M. Sorenson, Teresa Head-Gordon

Proceedings of the Fourth Annual International Conference on Computational Molecular Biology, 2000

1999

A Hierarchical Approach for Parallelization of a Global Optimization Method for Protein Structure Prediction.

Silvia N. Crivelli, Teresa Head-Gordon, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel

Proceedings of the Euro-Par '99 Parallel Processing, 5th International Euro-Par Conference, Toulouse, France, August 31, 1999