Rowan

@RowanSci • 2,344 subscribers

molecular design and simulation tools for scientists. (also see our literature-posting account @RowanReads.) (cover image from @owl_posting)

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Thomas Froitzheim and Stefan Grimme (Rheinische Friedrich-Wilhelms-Universität Bonn) just released a new version of g-xTB, their semiempirical tight-binding method. The new release adds support for analytical gradients, making it possible to run optimizations, TS optimizations, frequencies, scans, and more!

Thomas Froitzheim and Stefan Grimme (Rheinische Friedrich-Wilhelms-Universität Bonn) just released a new version of g-xTB, their semiempirical tight-binding method. The new release adds support for analytical gradients, making it possible to run optimizations, TS optimizations, frequencies, scans, and more!

10,515 次观看

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We've just released a new video tutorial on how to run protein–ligand docking (one of our most popular workflows). Here's some highlights:

We've just released a new video tutorial on how to run protein–ligand docking (one of our most popular workflows). Here's some highlights:

11,300 次观看 • 4 个月前

Running solubility predictions couldn't be easier! With Rowan's latest release, you can go from drawing a molecule to viewing predicted temperature- and solvent-dependent solubility in <2 minutes. (Video sped up 2x because we respect your time)

Running solubility predictions couldn't be easier! With Rowan's latest release, you can go from drawing a molecule to viewing predicted temperature- and solvent-dependent solubility in <2 minutes. (Video sped up 2x because we respect your time)

12,510 次观看 • 1 年前

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