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

por Peng, Cheng, Head-Gordon, Teresa
Publicado 2011

Catalytic Principles from Natural Enzymes and Translational Design Strategies for Synthetic Catalysts

por Li, Wan-Lu, Head-Gordon, Teresa
Publicado 2020

Can electric fields drive chemistry for an aqueous microdroplet?

por Hao, Hongxia, Leven, Itai, Head-Gordon, Teresa
Publicado 2022

Comparison of Structure Determination Methods for Intrinsically Disordered Amyloid-β Peptides

por Ball, K. Aurelia, Wemmer, David E., Head-Gordon, Teresa
Publicado 2014

Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

por Welborn, Valerie Vaissier, Li, Wan-Lu, Head-Gordon, Teresa
Publicado 2020

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

por Pestana, Luis Ruiz, Minnetian, Natalie, Lammers, Laura Nielsen, Head-Gordon, Teresa
Publicado 2018

Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

por Ruiz Pestana, Luis, Mardirossian, Narbe, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2017

Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections

por Li, Wan-Lu, Chen, Kaixuan, Rossomme, Elliot, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2023

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

por Li, Jie, Bennett, Kochise C., Liu, Yuchen, Martin, Michael V., Head-Gordon, Teresa
Publicado 2020

Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles

por Hao, Hongxia, Adams, Ellen M., Funke, Sarah, Schwaab, Gerhard, Havenith, Martina, Head-Gordon, Teresa
Publicado 2023

Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction

por Li, Jie, Guan, Xingyi, Zhang, Oufan, Sun, Kunyang, Wang, Yingze, Bagni, Dorian, Head-Gordon, Teresa
Publicado 2023

Evidence of Functional Protein Dynamics from X-Ray Crystallographic Ensembles

por Kohn, Jonathan E., Afonine, Pavel V., Ruscio, Jory Z., Adams, Paul D., Head-Gordon, Teresa
Publicado 2010

The birth and evolution of solvated electrons in the water

por Novelli, Fabio, Chen, Kaixuan, Buchmann, Adrian, Ockelmann, Thorsten, Hoberg, Claudius, Head-Gordon, Teresa, Havenith, Martina
Publicado 2023

Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset

por Ko, Taehee, Heindel, Joseph P., Guan, Xingyi, Head-Gordon, Teresa, Williams-Young, David B., Yang, Chao
Publicado 2023

Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism

por Adams, Ellen M., Hao, Hongxia, Leven, Itai, Rüttermann, Maximilian, Wirtz, Hanna, Havenith, Martina, Head‐Gordon, Teresa
Publicado 2021

Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces

por Li, Wan-Lu, Lininger, Christianna N., Chen, Kaixuan, Vaissier Welborn, Valerie, Rossomme, Elliot, Bell, Alexis T., Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2021

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

por Wang, Xingzhi, Li, Jie, Ha, Hyun Dong, Dahl, Jakob C., Ondry, Justin C., Moreno-Hernandez, Ivan, Head-Gordon, Teresa, Alivisatos, A. Paul
Publicado 2021

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

por Liu, Meili, Das, Akshaya K., Lincoff, James, Sasmal, Sukanya, Cheng, Sara Y., Vernon, Robert M., Forman-Kay, Julie D., Head-Gordon, Teresa
Publicado 2021

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

por Liu, Zi Hao, Teixeira, João M.C., Zhang, Oufan, Tsangaris, Thomas E., Li, Jie, Gradinaru, Claudiu C., Head-Gordon, Teresa, Forman-Kay, Julie D.
Publicado 2023

ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs

por Zheng, Zhiling, Zhang, Oufan, Nguyen, Ha L., Rampal, Nakul, Alawadhi, Ali H., Rong, Zichao, Head-Gordon, Teresa, Borgs, Christian, Chayes, Jennifer T., Yaghi, Omar M.
Publicado 2023