Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme-Reference-Cited by-同舟云学术

Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme

Published:2021-01-14 Issue:3 Volume:125 Page:789-797
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Korshunova Ksenia¹²^ORCID,Carloni Paolo¹²³^ORCID

Affiliation:

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

2. Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, 52428 Jülich, Germany

3. Molecular Neuroscience and Neuroimaging (INM-11), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.0c09805

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