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Computing Free Energy Hypersurfaces for Anisotropic Intermolecular Associations by Johan Strümpfer; Kevin J. Naidoo is a Chemistry article available to read on EtoBox.
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## Abstract We previously used an adaptive reaction coordinate force biasing method for calculating the free energy of conformation (Naidoo and Brady, J Am Chem Soc 1999, 121, 2244) and chemical reactions (Rajamani et al., J Comput Chem 2003, 24, 1775) amongst others. Here, we describe a generalized version able to produce free energies in multiple dimensions, descriptively named the free energies from adaptive reaction coordinate forces method. To illustrate it, we describe how we calculate a multidimensional intermolecular orientational free energy, which can be used to investigate complex systems such as protein conformation and liquids. This multidimensional intermolecular free energy __W__(__r__, θ~1~__, θ__~2~__, φ__) provides a measure of orientationally dependent interactions that are appropriate for applications in systems that inherently have molecular anisotropic features. It is a highly informative free energy volume, which can be used to parameterize key terms such as the Gay‐Berne intermolecular potential in coarse grain simulations. To demonstrate the value of the information gained from the __W__(__r, θ__~1~__, θ__~2~__, φ__) hypersurfaces we calculated them for TIP
Who reads Computing Free Energy Hypersurfaces for Anisotropic Intermolecular Associations?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Johan Strümpfer; Kevin J. Naidoo
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2009
- Language
- EN
- Field
- Chemistry (Physical Sciences)