Iván Pulido

发表

End-to-end differentiable construction of molecular mechanics force fields

John E. Herr, J. Chodera, Ivy Zhang, 2022, Chemical science.

Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex

J. Chodera, Ivy Zhang, Sukrit Singh, 2023, bioRxiv.

Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors

David D. L. Minh, Vincent A. Voelz, Matthew F. D. Hurley, 2023, bioRxiv.

EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

J. Chodera, K. Takaba, B. Kaminow, 2023, The journal of physical chemistry. A.

Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex

J. Chodera, Ivy Zhang, Sukrit Singh, 2023, bioRxiv.

Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

J. Chodera, K. Takaba, Hugo I MacDermott-Opeskin, 2023, ArXiv.

Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex.

J. Chodera, Ivy Zhang, Sukrit Singh, 2023, Journal of chemical theory and computation.

2023 Machine-learned molecular mechanics force ﬁeld for the simulation of protein-ligand systems and beyond

J. Chodera, K. Takaba, Hugo I MacDermott-Opeskin, 2023 .

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

Michael R. Shirts, J. Chodera, C. Iacovella, 2023, 2307.07085.

Development and benchmarking of an open, self-consistent force field for proteins and small molecules from the open force field initiative.

Michael R. Shirts, David L. Dotson, Joshua T. Horton, 2023, Biophysical Journal.