Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Andreas Schöller"'
Publikováno v:
Molecules, Vol 28, Iss 10, p 4006 (2023)
Non-equilibrium work switching simulations and Jarzynski’s equation are a reliable method for computing free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecula
Externí odkaz:
https://doaj.org/article/82e4b77102ac4e5487edb343c26a4046
Autor:
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
To achieve chemical accuracy in free energy calculations, it is necessary to accurately describe the system's potential energy surface and efficiently sample configurations from its Boltzmann distribution. While neural network potentials (NNPs) have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d93aea4201d10609dcce9802788283b5
https://doi.org/10.26434/chemrxiv-2023-qq206
https://doi.org/10.26434/chemrxiv-2023-qq206
Publikováno v:
The Journal of Physical Chemistry B. 126:2798-2811
A key step during indirect alchemical free energy simulations using quantum mechanical/molecular mechanical (QM/MM) hybrid potential energy functions is the calculation of the free energy difference Δ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0055b646e0bedf77fa3f98bb65fdf817
https://doi.org/10.1021/acs.jpcb.2c00696
https://doi.org/10.1021/acs.jpcb.2c00696