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pro vyhledávání: '"Hannah Magdalena Baumann"'
Publikováno v:
Journal of Physical Chemistry B
J Phys Chem B
The journal of physical chemistry. B, vol 125, iss 17
J Phys Chem B
The journal of physical chemistry. B, vol 125, iss 17
Binding free energy calculations have become increasingly valuable to drive decision making in drug discovery projects. However, among other issues, inadequate sampling can reduce accuracy, limiting the value of the technique. In this paper we apply
Autor:
B. L. de Groot, David L. Mobley, Gary Tresadern, Yuriy Khalak, Hannah Magdalena Baumann, Matteo Aldeghi, Vytautas Gapsys
Publikováno v:
Chemical Science
The recent advances in relative protein–ligand binding free energy calculations have shown the value of alchemical methods in drug discovery. Accurately assessing absolute binding free energies, although highly desired, remains a challenging endeav
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a6bbfdd845229534faa0443c059071e
https://doi.org/10.26434/chemrxiv-2021-rxxbb
https://doi.org/10.26434/chemrxiv-2021-rxxbb