Acceso abierto

The Influence of the Starting Structure and Water Model on the Conformation Transition of Poly(N-Isopropylacrylamide) Thermoresponsive Polymer - In Silico Studies


Cite

[1] Avogadro: an open-source molecular builder and visualization tool, Version 1.XX, http://avogadro.cc/; Hanwell M.D., Curtis D.E, Lonie D.C., Vandermeersch T., Zurek E., Hutchison G.R., Avogadro: an advanced semantic chemical editor, visualization, and analysis platform, Journal of cheminformatics, 4, 17, 2012.10.1186/1758-2946-4-17354206022889332 Search in Google Scholar

[2] GAUSSIAN03; Gaussian Inc.: Pittsburg, PA; www.gaussian.com Search in Google Scholar

[3] Martínez J.M. and Martínez L., Packing optimization for automated generation of complex system’s initial configurations for molecular dynamics and docking, Journal of Computational Chemistry, 24, 7, 819-825, 200310.1002/jcc.1021612692791 Search in Google Scholar

[4] Humprey W., Dalke A., Schulten K., VMD: visual molecular dynamics, J. Mol. graph., 1996, 14, 1, 33-38.10.1016/0263-7855(96)00018-58744570 Search in Google Scholar

[5] Martínez L., Andrade R., Birgin E.G., Martínez J.M., Packmol: A package for building initial configurations for molecular dynamics simulations, Journal of Computational Chemistry, 30, 13, 2157-2164, 2009.10.1002/jcc.2122419229944 Search in Google Scholar

[6] Galbraith M.L., Madura J.D., Identifying trends in hydration behavior for modifications to the hydrophobicity of poly(N-isopropylacrylamide), Journal of Molecular Graphics and Modelling, 78, 168-175, 2017.10.1016/j.jmgm.2017.09.02129073554 Search in Google Scholar

eISSN:
2537-4990
Idioma:
Inglés