caa a22 4500 605512108 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-014-2554-4 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2554-4 Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents [Elektronische Daten] [Abolfazl Noorjahan, Phillip Choi] It is well-known that properties of poly(vinyl alcohol) (PVA) in the pure and solution states depend largely on the hydrogen bonding networks formed. In the context of molecular simulation, such networks are handled through the Coulombic interactions. Therefore, a good set of partial atom charges (PACs) for simulations involving PVA is highly desirable. In this work, we calculated the PACs for PVA using a few commonly used population analysis schemes with a hope to identify an accurate set of PACs for PVA monomers. To evaluate the quality of the calculated parameters, we have benchmarked their predictions for free energy of solvation (FES) in selected solvents by molecular dynamics simulations against the ab initio calculated values. Selected solvents were water, ethanol and benzene as they covered a range of size and polarity. Also, PVA with different tacticities were used to capture their effect on the calculated FESs. Based on our results, neither PACs nor FESs are affected by the chain tacticity. While PACs predicted by the Merz-Singh-Kollman scheme were close to original values in the OPLS-AA force field in way that no significant difference in properties of pure PVA was observed, free energy of solvation calculated using such PACs showed greater agreement with ab initio calculated values than those calculated by OPLS-AA (and all other schemes used in this work) in all three solvents considered. Springer-Verlag Berlin Heidelberg, 2014 Poly(vinyl alcohol) nationallicence Molecular dynamics nationallicence OPLS-AA nationallicence Partial atomic charge distribution nationallicence Free energy of solvation nationallicence Noorjahan Abolfazl Department of Chemical and Materials Engineering, University of Alberta, T6G 2V4, Edmonton, Canada aut Choi Phillip Department of Chemical and Materials Engineering, University of Alberta, T6G 2V4, Edmonton, Canada aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-014-2554-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2554-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Noorjahan Abolfazl Department of Chemical and Materials Engineering, University of Alberta, T6G 2V4, Edmonton, Canada aut NATIONALLICENCE 700 1- Choi Phillip Department of Chemical and Materials Engineering, University of Alberta, T6G 2V4, Edmonton, Canada aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894