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Journal of the American Chemical Society
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October 7, 2024
Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field
Santiago Vargas, Shobhit S Chaturvedi, Anastassia N Alexandrova
Digital Discovery
|
October 23, 2025
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes
Winston Gee, Abigail Doyle, Santiago Vargas, et al.
Journal of Chemical Theory and Computation
|
September 3, 2021
Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density
Santiago Vargas, Matthew R Hennefarth, Zhihao Liu, et al.
Journal of Chemical Theory and Computation
|
December 15, 2021
Correction to Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density
Santiago Vargas, Matthew R Hennefarth, Zhihao Liu, et al.
Journal of the American Chemical Society
|
June 7, 2024
Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field
Shobhit S Chaturvedi, Santiago Vargas, Pujan Ajmera, et al.
Cureus
|
March 21, 2024
Prenatal Diagnosis of Hemimegalencephaly Using Radiological Methods: A Case Report
Marcia Mejia, Santiago Vargas Arango, Sergio Vargas Vélez, et al.
Journal of Chemical Theory and Computation
|
April 8, 2025
<i>PyCPET</i>─Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics
Pujan Ajmera, Santiago Vargas, Shobhit S Chaturvedi, et al.
Journal of Equine Veterinary Science
|
April 13, 2025
Metformin and rosiglitazone affect motility, lipid peroxidation and mitochondrial activity of thawed equine spermatozoa
Alexandra Usuga, Ana Karina Vergara, María Camila Tobón, et al.
Journal of Chemical Theory and Computation
|
December 10, 2025
A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials
Dongjin Kim, Xiaoyu Wang, Santiago Vargas, et al.
Chemical Reviews
|
February 24, 2025
Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes
Mark E Eberhart, Anastassia N Alexandrova, Pujan Ajmera, et al.
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Search research articles
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Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Journal of the American Chemical Society
|
October 7, 2024
Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field
Santiago Vargas, Shobhit S Chaturvedi, Anastassia N Alexandrova
Digital Discovery
|
October 23, 2025
Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes
Winston Gee, Abigail Doyle, Santiago Vargas, et al.
Journal of Chemical Theory and Computation
|
September 3, 2021
Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density
Santiago Vargas, Matthew R Hennefarth, Zhihao Liu, et al.
Journal of Chemical Theory and Computation
|
December 15, 2021
Correction to Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density
Santiago Vargas, Matthew R Hennefarth, Zhihao Liu, et al.
Journal of the American Chemical Society
|
June 7, 2024
Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field
Shobhit S Chaturvedi, Santiago Vargas, Pujan Ajmera, et al.
Cureus
|
March 21, 2024
Prenatal Diagnosis of Hemimegalencephaly Using Radiological Methods: A Case Report
Marcia Mejia, Santiago Vargas Arango, Sergio Vargas Vélez, et al.
Journal of Chemical Theory and Computation
|
April 8, 2025
<i>PyCPET</i>─Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics
Pujan Ajmera, Santiago Vargas, Shobhit S Chaturvedi, et al.
Journal of Equine Veterinary Science
|
April 13, 2025
Metformin and rosiglitazone affect motility, lipid peroxidation and mitochondrial activity of thawed equine spermatozoa
Alexandra Usuga, Ana Karina Vergara, María Camila Tobón, et al.
Journal of Chemical Theory and Computation
|
December 10, 2025
A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials
Dongjin Kim, Xiaoyu Wang, Santiago Vargas, et al.
Chemical Reviews
|
February 24, 2025
Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes
Mark E Eberhart, Anastassia N Alexandrova, Pujan Ajmera, et al.
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