Iván Pulido
Memorial Sloan Kettering Cancer Center(US)Kettering University(US)
Publications by Year
Research Areas
Protein Structure and Dynamics, Computational Drug Discovery Methods, Machine Learning in Materials Science, Enzyme Structure and Function, Mass Spectrometry Techniques and Applications
Most-Cited Works
- → End-to-end differentiable construction of molecular mechanics force fields(2022)84 cited
- → Machine-learned molecular mechanics force fields from large-scale quantum chemical data(2024)34 cited
- → EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment(2024)24 cited
- → Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex(2023)19 cited
- → Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond(2023)13 cited
- → EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment(2023)9 cited
- → openforcefield/openff-toolkit: 0.10.0 Improvements for force field fitting(2021)4 cited
- → Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance(2024)2 cited
- → A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery(2025)2 cited