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Optimized all-atom force field for alkynes within the OPLS-AA frameworkTomás RegoGonalo M.C. SilvaMichel GoldmannEduardo J.M. FilipePedro Morgado
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在OPLS中,S-plot是一种常用的图形化工具,用于解读OPLS模型的结果。S-plot可以帮助我们识别对因变量(Y变量)有显著影响的自变量(X变量),并且还可以显示出变量之间的相关性和贡献度。 S-plot通常是一个散点图,横坐标表示预测能力(Predictive Ability,通常是OPLS模型中的权重系数),纵坐标表示影响程度(Impact),每个点...
Four different charge methods such as RESP2, AM1-BCC, CM1 and CM5 were employed to investigate the properties of acetic anhydride in a bulk phase simulation with GAFF and OPLS force field potentials. These charges were obtained from quantum mechanical calculations by fitting electrostatic potential...
liquid stateNonbonded and torsional parameters for carboxylate esters, nitriles, and nitro compounds have been developed for the OPLS-AA force field.Melissa L. P. PriceDennis OstrovskyWilliam L. JorgensenJournal of Computational Chemistry: Organic, Inorganic, Physical, Biological...
Price, M.L.P., Ostrovsky, D., Jorgensen, W.L.: Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. J. Comput. Chem. 22 , 1340–1352 (2001)Price MLP, Ostrovsky D, Jorgensen WL (2001) Gas-phase and liquid-state properties ...
This data article contains partial charges generated for cholesterol, C7-hydroxycholesterol and C7-hydroperoxycholesterol and torsional parameters for hydroperoxy of C7-hydroperoxycholesterol for molecular dynamics simulations in the OPLSAA force field [1] using the package Gromacs [2]. The hydroperoxy ...