OpenMM

Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization
Solvent environment may significantly affect the equilibria involving flexible solute species, such as proteins and polymers. In the …
Stefan Hervø-Hansen, Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi
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Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization
Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
The roles of cations and anions are different in the perturbation on solvation, and thus, the analyses of the separated contributions …
Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara, Nobuyuki Matubayasi
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Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
Anion–cation contrast of small molecule solvation in salt solutions
The contributions from anions and cations from salt are inseparable in their perturbation of molecular systems by experimental and …
Stefan Hervø-Hansen, Jan Heyda, Mikael Lund, Nobuyuki Matubayasi
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Anion–cation contrast of small molecule solvation in salt solutions
OpenMM Tricks and Guides
Easy development of OpenMM formatted force fields and conversion of AMBER & Gromacs formats to openMM.
Stefan Hervø-Hansen
Last updated on Jul 15, 2022 6 min read
OpenMM Tricks and Guides