Integration of Hydrogen–Deuterium Exchange Mass Spectrometry with Molecular Dynamics Simulations and Ensemble Reweighting Enables High Resolution Protein

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Integration of Hydrogen–Deuterium Exchange Mass Spectrometry with Molecular Dynamics Simulations and Ensemble Reweighting Enables High Resolution Protein–Ligand Modeling

Published:2024-09-10 Issue: Volume: Page:
ISSN:1044-0305
Container-title:Journal of the American Society for Mass Spectrometry
language:en
Short-container-title:J. Am. Soc. Mass Spectrom.

Author:

Kihn Kyle C.¹,Purdy Olivia¹,Lowe Vincent¹^ORCID,Slachtova Lenka²,Smith Ally K.¹,Shapiro Paul¹,Deredge Daniel J.¹^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States

2. Institute of Biology and Medical Genetics, First Faculty of Medicine, Charles University in Prague, Prague 116 36, Czech Republic

Funder

University of Maryland, Baltimore

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/jasms.4c00202

Reference83 articles.

1. The Process of Structure-Based Drug Design

2. Molecular drug targets and structure based drug design: A holistic approach

3. Application and Limitations of X-ray Crystallographic Data in Structure-Based Ligand and Drug Design

4. Drug discovery in the era of cryo-electron microscopy

5. Current NMR Techniques for Structure-Based Drug Discovery

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