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Theoretical and Computational Chemistry

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Ignacio Pickering

3 results in Authors: Ignacio Pickering

Theoretical and Computational Chemistry

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

Jonathan A. Semelak, Pickering Ignacio, Kate K. Huddleston, Justo Olmos, Juan S Grassano, Camila Clemente, Salvador I. Drusin, Marcelo Marti, Mariano C. Gonzalez Lebrero, Adrian E. Roitberg, Dario A. Estrin

Version 2 posted 30 December 2024

684

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Theoretical and Computational Chemistry

LEGOLAS: a Machine Learning method for rapid and accurate predictions of protein NMR chemical shifts.

Mikayla Darrows, Dimuthu Kodituwakku, Jinze Xue, Ignacio Pickering, Nicholas Terrel, Adrian Roitberg

Version 1 posted 03 January 2025

124

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Theoretical and Computational Chemistry

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Version 1 posted 22 November 2023

484

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