Re: Determining Transition State from an Unfolding Simulation

From: Richard Wood (rwoodphd_at_yahoo.com)
Date: Thu Sep 27 2007 - 11:22:57 CDT

Then I learned different kinetics. What about A + B ------------->C? | | T1 | _ | / \ FE|\ / \ | \_/ \ | \_ | A+B C | | | |--------------------------> Reaction pathway Now, T1 is an intermediate and a transition state. Richard Richard L. Wood, Ph. D. University of Minnesota Dept. of Medicinal Chemistry, College of Pharmacy 717 Delaware St. SE Minneapolis, MN 55414-2959 rwoodphd_at_yahoo.com ----- Original Message ---- From: Raymond C. Fort Jr. <rcfort_at_maine.edu> To: Richard Wood <rwoodphd_at_yahoo.com> Sent: Thursday, September 27, 2007 10:39:26 AM Subject: Re: namd-l: Determining Transition State from an Unfolding Simulation At 08:34 AM 9/27/2007, you wrote: >Isn't an "intermediate" by definition a "transition state"? That's >how I learned reaction kinetics. > >Richard No. An intermediate is a minimum on the potential energy surface; a transition state is a first order saddle point. >Richard L. Wood, Ph. D. >University of Minnesota >Dept. of Medicinal Chemistry, >College of Pharmacy >717 Delaware St. SE >Minneapolis, MN 55414-2959 >rwoodphd_at_yahoo.com > >---- Original Message ---- >From: paco ty <typaco_at_inbox.com> >To: namd-l_at_ks.uiuc.edu >Sent: Thursday, September 27, 2007 5:35:14 AM >Subject: namd-l: Determining Transition State from an Unfolding Simulation > >I think Richard by "transition state" means more an "intermediate". > > > > >Yahoo! oneSearch: Finally, ><http://us.rd.yahoo.com/evt=48252/*http://mobile.yahoo.com/mobileweb/onesearch?refer=1ONXIC>mobile >search that gives answers, not web links. Professor Ray Fort Jr. rcfort_at_maine.edu Department of Chemistry chemistry.umeche.maine.edu/fort.html University of Maine Voice: (207)-581-1180 Orono, ME 04469 FAX: (207)-581-1191 Computer modeling of organic and biomolecules; chemistry of lignin and cellulose ____________________________________________________________________________________ Shape Yahoo! in your own image. Join our Network Research Panel today! http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7

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