diff --git a/input/solvation/groups/group.py b/input/solvation/groups/group.py index 5d63b37f41..5d56821841 100644 --- a/input/solvation/groups/group.py +++ b/input/solvation/groups/group.py @@ -4,8 +4,9 @@ name = "group" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/halogen.py b/input/solvation/groups/halogen.py index 4545e7b767..26292af714 100644 --- a/input/solvation/groups/halogen.py +++ b/input/solvation/groups/halogen.py @@ -4,8 +4,9 @@ name = "halogen" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/longDistanceInteraction_cyclic.py b/input/solvation/groups/longDistanceInteraction_cyclic.py index d8e6d34be8..671e88a7b6 100644 --- a/input/solvation/groups/longDistanceInteraction_cyclic.py +++ b/input/solvation/groups/longDistanceInteraction_cyclic.py @@ -4,8 +4,9 @@ name = "longDistanceInteraction_cyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/longDistanceInteraction_noncyclic.py b/input/solvation/groups/longDistanceInteraction_noncyclic.py index b1950e25f3..9ebafb848c 100644 --- a/input/solvation/groups/longDistanceInteraction_noncyclic.py +++ b/input/solvation/groups/longDistanceInteraction_noncyclic.py @@ -4,8 +4,9 @@ name = "longDistanceInteraction_noncyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/polycyclic.py b/input/solvation/groups/polycyclic.py index d8136447a0..d8d3f66e32 100644 --- a/input/solvation/groups/polycyclic.py +++ b/input/solvation/groups/polycyclic.py @@ -4,8 +4,9 @@ name = "polycyclic" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/groups/ring.py b/input/solvation/groups/ring.py index 30312c5074..d8d9f8fcba 100644 --- a/input/solvation/groups/ring.py +++ b/input/solvation/groups/ring.py @@ -4,8 +4,9 @@ name = "ring" shortDesc = u"" longDesc = u""" -All groups are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter data (manuscript in preparation) -unless written otherwise. +All groups are fitted using experimental solute parameter data unless written otherwise. +See Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., +& Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. """ entry( diff --git a/input/solvation/libraries/solvent.py b/input/solvation/libraries/solvent.py index 449975730d..0f852f2250 100644 --- a/input/solvation/libraries/solvent.py +++ b/input/solvation/libraries/solvent.py @@ -5,9 +5,12 @@ shortDesc = u"" longDesc = u""" Most of the Abraham (s_g, b_g, e_g, l_g, a_g, c_g) and Mintz solvent parameters (s_h, b_h, e_h, l_h, a_h, c_h) -are fitted by Yunsie Chung and Pierre Walker using experimental solute parameter, solvation free energy, -and solvation enthalpy data (manuscript in preparation). Abraham solvent parameters are used for solvation -free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. +are fitted using experimental solute parameter, solvation free energy, and solvation enthalpy data.Abraham solvent parameters +are used for solvation free energy (dGsolv) calculations, and Mintz solvent parameters are used for solvation enthalpy (dHsolv) calculations. +The fitting is described in: + Chung, Y., Vermeire, F. H., Wu, H., Walker, P. J., Abraham, M. H., + & Green, W. H. (2022). J. Chem. Inf. Model, 62(3), 433-446. + The majority of the viscosity parameters (A, B, C, D, E) are obtained from: Viswanath, D. S., Ghosh, T. K., Prasad, D. H. L., Dutt, N. V. K., Rani, K. Y. (2007) Viscosity of Liquids.