Iván Pulido

9PUBLICATIONS

46CO-AUTHORS

Cheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designMathematical aspects of general relativityTheoretical quantum chemistryStatistical mechanics in chemistry

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Publications (9)

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|May 21, 2026

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

|Oct 03, 2025

How many crystal structures do you need to trust your docking results?

Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin

|Aug 06, 2025

A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery.

Maria A Castellanos, Alexander M Payne, Jenke Scheen

|Aug 16, 2024

Machine-learned molecular mechanics force fields from large-scale quantum chemical data.

Kenichiro Takaba, Anika J Friedman, Chapin E Cavender

|May 08, 2024

EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.

Yuanqing Wang, Iván Pulido, Kenichiro Takaba

|Jan 02, 2024

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

Ivy Zhang, Dominic A Rufa, Iván Pulido

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Frequent Collaborators

John D Chodera

Ivy Zhang

Mike Henry

Yuanqing Wang

Alexander Matthew Payne

3 joint publications

Hugo MacDermott-Opeskin

Kenichiro Takaba

Benjamin Kaminow

Dominic Rufa

Sukrit Singh

Frequent Collaborators

John D Chodera

Ivy Zhang

Mike Henry

Yuanqing Wang