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Combining Experimental Data and Computational Methods for the Non-Computer Specialist

Laboratorio de Bioquímica y Resonancia Magnética Nuclear, Centro de Investigaciones Químicas, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Cuernavaca, Morelos 62209, Mexico
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Academic Editors: Jacopo Sgrignani and Giovanni Grazioso
Molecules 2020, 25(20), 4783; https://doi.org/10.3390/molecules25204783
Received: 1 July 2020 / Revised: 25 August 2020 / Accepted: 28 August 2020 / Published: 18 October 2020
Experimental methods are indispensable for the study of the function of biological macromolecules, not just as static structures, but as dynamic systems that change conformation, bind partners, perform reactions, and respond to different stimulus. However, providing a detailed structural interpretation of the results is often a very challenging task. While experimental and computational methods are often considered as two different and separate approaches, the power and utility of combining both is undeniable. The integration of the experimental data with computational techniques can assist and enrich the interpretation, providing new detailed molecular understanding of the systems. Here, we briefly describe the basic principles of how experimental data can be combined with computational methods to obtain insights into the molecular mechanism and expand the interpretation through the generation of detailed models. View Full-Text
Keywords: integrative structural biology; experimental techniques; computational methods integrative structural biology; experimental techniques; computational methods
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Cárdenas, R.; Martínez-Seoane, J.; Amero, C. Combining Experimental Data and Computational Methods for the Non-Computer Specialist. Molecules 2020, 25, 4783.

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