Subject: MD of ET in solution

From: [email-masked] (Darren Andrews)
Date: Mon, 24 Jun 1996 12:53:38 +0100

A little while ago I posted a question about molecular dynamics simulations
of electron transfer reactions in solution.  These are the replies I got.

Status:

Dear Darren,

I think you should contact Daniel BORGIS at
Laboratoire de Physique Theorique des Liquides
Universite Pierre et Marie Curie
4 place Jussieu 75252 Paris cedex
e-mail: [email-masked]

Yours sincerely,

--

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Dr HERVE TOULHOAT
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Molecular Modeling and Computational Chemistry
Division of Computer Science and Applied Mathematics
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Status:

>I am looking for a program that will calculate molecular dynamics for
>solvent/solute systems where a reaction (electron transfer) occurs.  Is
>there a general code for the liquid dynamics bit and is there a standard
>way of modelling the reaction?
>
Hi Darren,
        Good question, and sine I don't know any answers could you send me a
summary.

        My initial thought not knowing much about the systems that you're
interested in is that you would need some kind of mixed mode code.  see for
example

M.J. Field, P.A. Bash, M. Karplus. A combined quantum mechanical and
molecular mechanical potential for molecular dynamics simulations; J Comp
Chem 1990, 11(6) :700-33.

But I don't know of anything  created specifically for electron transfer
modeling.

        Iain.
_____________________________________________________________
"Nice? It's the only thing," said the Computer Rat solemnly. " Believe me,
my young friend, there is nothing - absolutley nothing - half so much
worth doing as simply messing about with computers.  Simply messing !"
                                                      --  Appologies to
Kenneth Grahame
_____________________________________________________________
        Iain McVey

        Graduate Student
        Department of Chemistry
        Kent State University
        Kent, Ohio, USA
        [email-masked]
_________________________________________________________________
Status:

Hi!

The only way I can think to do this is in a QM/MM environemt - try Charmm.

Cheers

Alex

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Status:

Darren Andrews wrote:
>
> I am looking for a program that will calculate molecular dynamics for
> solvent/solute systems where a reaction (electron transfer) occurs.  Is
> there a general code for the liquid dynamics bit and is there a standard
> way of modelling the reaction?

I vaguely recall that Michiel Sprik did some work somewhat similar to this.
Try a BIDS search on his name, and you might turn up something.  And he and
Mike Klein (I think) did some Feynmann path-integral MD on solvation of
an electron.

sincerely

Keith Refson

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From: Arno Papazyan <[email-masked]>
Date: Mon, 24 Jun 1996 11:31:00 -0700 (PDT)

Darren Andrews asked about simulating electron transfer reactions in MD:

I waited to see whether someone else would point out Arieh Warshel's 
Empirical Valence Bond (EVB) approach, before jumping in.  Since I haven't
seen any, I should say that the EVB approach represents a quite reliable
and feasible method to incorporate reactions (not only electron transfer)
into computer simulations.  It is a no-nonsense, result-oriented method.
His book "Computer modeling of chemical reactions in enzymes and solutions"
contains enough information about the method, with references included.
I would definitely recommend you to take a look.

Arno Papazyan
[email-masked]