Iván Pulido

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 13

Top Topics

Molecular Dynamics Simulations

Machine Learning

Top Venues

Chemical science

The journal of physical chemistry. A

Journal of chemical theory and computation

bioRxiv : the preprint server for biology

This page only lists publications with an associated author ORCID identifier.

Publications

Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Kevin Hauser, Sukrit Singh, John D Chodera
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex. Journal of chemical theory and computation (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen, Lily Wang, John D Chodera
EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment. The journal of physical chemistry. A 128 (20) (2024)
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Kevin Hauser, Sukrit Singh, John D Chodera
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex. Journal of chemical theory and computation 20 (2) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Kevin Hauser, Sukrit Singh, John D Chodera
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex. bioRxiv : the preprint server for biology (2023)
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Kevin Hauser, Sukrit Singh, John D Chodera
Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex. Journal of chemical theory and computation (2023)
Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E Herr, Dominic A Rufa, Ivy Zhang, Iván Pulido, Michael M Henry, Hannah E Bruce Macdonald, Kenichiro Takaba, John D Chodera
End-to-end differentiable construction of molecular mechanics force fields. Chemical science 13 (41) (2022)