Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations-Reference-Cited by-同舟云学术

Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Published:2019-03-26 Issue:5 Volume:15 Page:3354-3361
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Capelli Riccardo¹^ORCID,Bochicchio Anna¹,Piccini GiovanniMaria²³^ORCID,Casasnovas Rodrigo¹⁴,Carloni Paolo¹⁵^ORCID,Parrinello Michele²³⁶

Affiliation:

1. INM-9/IAS-5 Computational Biomedicine, Forschungszentrum Jülich, Wilhelm-Johnen-Straße, D-54245 Jülich, Germany

2. Department of Chemistry and Applied Biosciences, ETH Zürich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

3. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland

4. JARA-HPC, Forschungszentrum Jülich, D-54245 Jülich, Germany

5. Department of Physics, RWTH Aachen University, D-52078 Aachen, Germany

6. Istituto Italiano di Tecnologia, Via Morego 30, I-16163 Genova, Italy

Funder

Horizon 2020 Framework Programme

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00118

Reference67 articles.

1. Positron Emission Tomography: Human Brain Function and Biochemistry

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