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Physical Chemistry

Working Paper

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

Santiago Vargas, Shobhit Chaturvedi, Anastassia Alexandrova

Version 1 posted 20 June 2024

365

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Theoretical and Computational Chemistry

Working Paper

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

Version 1 posted 28 November 2024

63

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Catalysis

Working Paper

PyCPET - Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics

Pujan Ajmera, Santiago Vargas, Shobhit Chaturvedi, Matthew Hennefarth, Anastassia Alexandrova

Version 1 posted 19 November 2024

120

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Catalysis

Working Paper

A Foundational Model for Reaction Networks on Metal Surfaces

Santiago Morandi, Oliver Loveday, Tim Renningholtz, Sergio Pablo-García, Rodrigo A. Vargas-Hernández, Ranga Rohit Seemakurthi, Pol Sanz Berman, Rodrigo García-Muelas, Alán Aspuru-Guzik, Núria López

Version 1 posted 01 July 2024

1,318

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Theoretical and Computational Chemistry

Working Paper

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Santiago Vargas, Matthew Hennefarth, Zhihao Liu, Anastassia N. Alexandrova

Version 1 posted 03 June 2021

680

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Theoretical and Computational Chemistry

Working Paper

Prediction of Reaction Orthogonality using Machine Learning

Hootan Roshandel, Santiago Vargas, Amy Lai, Anastassia Alexandrova, Paula Diaconescu

Version 1 posted 29 September 2023

428

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Theoretical and Computational Chemistry

Working Paper

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Shobhit S. Chaturvedi, Santiago Vargas, Pujan Ajmera, Anastassia N. Alexandrova

Version 1 posted 28 February 2024

499

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Theoretical and Computational Chemistry

Working Paper

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

Patricia Poths, Santiago Vargas, Philippe Sautet, Anastassia Alexandrova

Version 1 posted 14 November 2023

227

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Theoretical and Computational Chemistry

Working Paper

High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

Santiago Vargas, Winston Gee, Anastassia Alexandrova

Version 1 posted 27 February 2024

334

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Catalysis

Working Paper

Promotion of C-S Bond Scission over Solid Catalytic Sulfides by Aromatics and Nitrogen Heterocycles

Edgar M. Morales-Valencia, Omar J. Vargas-Montañez, Pablo Alexander Monroy-García, Lina Avendaño, Eduard Arley Quintero-Quintero, Camila Elder-Bueno, Aidé Yojana Santiago Guerrero, Víctor Gabriel Baldovino Medrano

Version 1 posted 12 May 2021

236

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12 results in Santiago Vargas in Authors: Santiago Vargas

Machine-learning prediction of protein function from the portrait of its intramolecular electric field

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

PyCPET - Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics

A Foundational Model for Reaction Networks on Metal Surfaces

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

Prediction of Reaction Orthogonality using Machine Learning

Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field

Beyond Boltzmann: thermalization of cluster catalyst ensembles can extend beyond reaction timescales

High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

Promotion of C-S Bond Scission over Solid Catalytic Sulfides by Aromatics and Nitrogen Heterocycles

12 results in Authors: Santiago Vargas