Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility-Reference-Cited by-同舟云学术

Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility

Published:2020 Issue:8 Volume:11 Page:2269-2276
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Wallraven Kerstin¹²³⁴,Holmelin Fredrik L.⁵⁶⁷⁸,Glas Adrian¹²³⁴,Hennig Sven¹²³⁴,Frolov Andrey I.⁵⁶⁷⁸^ORCID,Grossmann Tom N.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry & Pharmaceutical Sciences

2. VU University Amsterdam

3. 1081 HV Amsterdam

4. The Netherlands

5. Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism

6. BioPharmaceuticals R&D

7. AstraZeneca

8. Sweden

Abstract

A combination of free energy perturbations and molecular dynamics simulations were applied to investigate large macrocyclic ligands and their receptor binding.

Funder

H2020 European Research Council

Bayer CropScience

Bayer HealthCare

Boehringer Ingelheim

Merck KGaA

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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