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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Jans Alzate-Morales

4 results in Authors: Jans Alzate-Morales

Theoretical and Computational Chemistry

Parameterization of Divalent Cations for Coarse-Grained Simulations

Florencia Klein, Daniela Cáceres-Rojas, Monica Carrasco, Juan Carlos Tapia, Julio Caballero, Jans Alzate-Morales, Sergio Pantano

Version 1 posted 24 February 2020

700

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Theoretical and Computational Chemistry

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales

Version 1 posted 01 July 2020

881

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Theoretical and Computational Chemistry

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales

Version 1 posted 11 May 2022

235

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Theoretical and Computational Chemistry

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods

Mauricio Bedoya, Francisco Adasme-Carreño, Paula Andrea Peña-Martínez, Camila Muñoz-Gutiérrez, Luciano Peña-Tejo, José C.E. Márquez Montesinos, Erix W. Hernández-Rodríguez, Wendy González, Leandro Martínez, Jans Alzate-Morales

Version 1 posted 05 November 2024

210

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