Coarse master equation from Bayesian analysis of replica molecular dynamics simulations
Article Abstract:
The rate coefficients of a coarse master equation from molecular dynamics simulation using Bayesian inference are derived. It is concluded that accurate thermodynamic and kinetic properties, such as free energy surfaces and kinetic rate coefficients, can be computed from coarse master equations obtained through Bayesian inference.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
Science & research, Bayesian statistical decision theory, Bayesian analysis, Markov processes
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Equation of state of the energy landscape of SPC/E water
Article Abstract:
Research discussing the determination of the thermodynamics of liquid SPC/E water from its inherent structures over a wide range of density and temperature is presented.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
Thermodynamics
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Subjects list: Research, Molecular dynamics
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