Nov 14, 2012 - The Martini model is based on an approximate four-to-one mapping; i.e., on ..... across the water/bilayer interface was also computed. In Figure.
Sep 13, 2016 - In this work, we combined various parameters found in the literature for the choline cation, chloride anion, and ethylene glycol to set up force ...
Jun 10, 2016 - School of Chemical and Biomolecular Engineering, Georgia Institute of ... the modified HillâSauer force field was compared with data from ...
Dec 7, 2011 - The new CHARMM model better reproduces experimentally observed sampling of ... molecular dynamics (MD) simulation programs, allowing for longer and more relevant ...... Automation of the CHARMM General Force Field (CGenFF) I: Bond Perce
Sep 6, 2012 - Other parameters, as the rules for third and excluded neighbors, are taken directly from the GROMOS 53A6 force field. Comparisons of the herein presented parameter set to our previous version (GROMOS 45A4), the GLYCAM06 force field, and
This material is available free of charge via the Internet at http://pubs.acs.org. ...... Swatloski , R. P.; Spear , S. K.; Holbrey , J. D.; Rogers , R. D. J. Am. Chem. .... Comparing the results to the fastest reported vectorized Cray Y-MP and C90 a
Feb 22, 2003 - Atomistic Simulation of Poly(dimethylsiloxane): Force Field Development, Structure, and Thermodynamic Properties of Polymer Melt and Solubility of n-Alkanes, n-Perfluoroalkanes, and Noble and Light Gases. Zoi Î. Îakrodimitri, Ralf Do
Jun 15, 2014 - We have extended the AutoDock force field to include a specialized potential describing the interactions of zinc-coordinating ligands. This ... The new force field has been implemented in AutoDock without modification to the source cod
Jun 15, 2014 - Thus, accurate prediction of the interaction of ligands with zinc is an important aspect of computational docking and virtual screening against ...
Jul 26, 2010 - CT2. 3.947. 0.133. 0.05*. CT3. 3.902. 0.185. 0.00. Cl-. 3.742. 0.150. -0.80. -0.80. * The value is for CT2 connected with CN2. For other CT2, the.
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J. Phys. Chem. B 2010, 114, 10692
2010, Volume 114B Zhiping Liu, Ting Chen, Alexis T. Bell,* and Berend Smit*: Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride Page 4572. In the Supporting Information, in Table S1, the following charge values should be corrected as shown in bold: TABLE S1: Force Field Parameters in this Work Lennard-Jones atom
