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Luis Macaya

4 results in Authors: Luis Macaya

Theoretical and Computational Chemistry

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

819

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Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 27 May 2022

301

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Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve binding affinity predictions of the T4-lysozyme double mutant

Luis Macaya, Duván González, Esteban Vöhringer-Martinez

Version 2 posted 18 March 2024

161

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Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve thermophysical properties prediction of organic liquids

Jorge Pulido, Luis Macaya, Esteban Vöhringer-Martinez

Version 1 posted 18 March 2024

110

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