tag:blogger.com,1999:blog-9633767.post8068994101709222011..comments2024-03-25T09:11:17.877-07:00Comments on The Curious Wavefunction: So what exactly are force fields good for?Wavefunctionhttp://www.blogger.com/profile/14993805391653267639noreply@blogger.comBlogger5125tag:blogger.com,1999:blog-9633767.post-82442539577523307522009-07-23T14:39:49.406-07:002009-07-23T14:39:49.406-07:00Thanks for reading! GMC, don't you find it a p...Thanks for reading! GMC, don't you find it a problem that gas phase data is used for parameterization?Wavefunctionhttps://www.blogger.com/profile/14993805391653267639noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-29931078620395455082009-07-23T10:05:17.785-07:002009-07-23T10:05:17.785-07:00It's always a pleasure to read your comments a...It's always a pleasure to read your comments about articles! Simple, nice and short. Thank's a lot.Vladimir Chupakhinhttps://www.blogger.com/profile/14838130425318070954noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-73853805064958964302009-06-24T23:25:28.053-07:002009-06-24T23:25:28.053-07:00Not sure what the 'tricky events including lon...Not sure what the 'tricky events including long-range solvation which play an important role in h-bond formation' are since hydrogen bond energies are normally calculated for simple complexes in gas phase. Measured equilibrium constants for hydrogen bond complexes in non-polar solvents also provide a means to quantify hydrogen bond strength.Georg-Martin Krapperhttps://www.blogger.com/profile/15416686863175197568noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-34972795326282225012009-06-21T14:44:22.687-07:002009-06-21T14:44:22.687-07:00Ah, I think I remember that one. Was it a Biophys....Ah, I think I remember that one. Was it a Biophys. J. study? I should look at it again; perhaps it was the h-bonds.Wavefunctionhttps://www.blogger.com/profile/14993805391653267639noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-74065082959450529942009-06-18T08:21:17.951-07:002009-06-18T08:21:17.951-07:00Well, the limitations of the force field also come...Well, the limitations of the force field also come to the fore when people apply these imperfect force fields to everyday science problems. For example, the microsecond timescale misfolding of the WW-domains showed the bias in the CHARMM force fields for bias towards alpha-helical structures.Born a Libranhttps://www.blogger.com/profile/14179849395244410265noreply@blogger.com