Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design-Reference-Cited by-同舟云学术

Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

Published:2023 Issue:20 Volume:25 Page:13819-13824
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zuo Ke¹²³⁴^ORCID,Kranjc Agata¹,Capelli Riccardo⁵^ORCID,Rossetti Giulia¹⁶⁷,Nechushtai Rachel³,Carloni Paolo¹²⁸^ORCID

Affiliation:

1. Computational Biomedicine, Institute of Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52425, Germany

2. Department of Physics, RWTH Aachen University, Aachen 52074, Germany

3. The Alexander Silberman Institute of Life Science, The Hebrew University of Jerusalem, Edmond J. Safra Campus at Givat Ram, Jerusalem 91904, Israel

4. Department of Physics, Università degli Studi di Ferrara, Ferrara 44121, Italy

5. Department of Biosciences, Università degli Studi di Milano, Via Celoria 26, Milan 20133, Italy

6. Jülich Supercomputing Center (JSC), Forschungszentrum Jülich GmbH, Jülich 52425, Germany

7. Department of Neurology, Faculty of Medicine, RWTH Aachen University, Aachen 52074, Germany

8. JARA Institute: Molecular Neuroscience and Imaging, Institute of Neuroscience and Medicine INM-11, Forschungszentrum Jülich GmbH, Jülich 52425, Germany

Abstract

Metadynamics simulations (validated against affinity measurements), along with experimental structural information, are instrumental in identifying the poses of ligands on protein surfaces, supporting drug-design campaigns.

Funder

H2020 Marie Skłodowska-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01388J

Reference52 articles.

1. Reaching for high-hanging fruit in drug discovery at protein–protein interfaces

2. Designing Molecular Spanners to Throw in the Protein Networks

3. Allosteric Modulators of Protein–Protein Interactions (PPIs)

4. Emerging roles of allosteric modulators in the regulation of protein‐protein interactions (PPIs): A new paradigm for PPI drug discovery

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