[Fis] Molecular recognition and pattern recognition: concluding remarkson a conservation law L=S+I

From: Dr. Shu-Kun Lin <[email protected]>
Date: Wed 08 Oct 2003 - 15:52:44 CEST

Thank you very much, Pedro!

1. Information concept is related to molecular recognition

At least it is very clear to me that information concept is
the most important in molecular recognition. The host and the guest molecules
must be brought to the vicinity. For a system of many bodies, this
is the so-called assemblage formation to give a bulky phase
if the number of molecules are very large. This can be compared with
the information (data) recording --the process is the assemblage of symbols
(a,b,c, ...). FIS is therefore relevant.

2. Try to set up the basic formula

However, we so far discuss the physical chemistry of molecular recognition
only within thermodynamics. Let us first find a place in thermodynamics for
the concept information: entropy S=lnw in information theory and S(therm)=klnw in
thermodynamics. If information theory notation is used, we have the
first law of thermodynamics as

E=kTS+F

E is total energy, T temperature, S entropy and F free energy.
Let us divide both sides by Boltzmann constant kT and define
L=E/(kT), I=F/(kT). We have a new conservation law:

L=S+I.

This is at least helpful to simplify notation: Boltzmann factor exp[E/(kT)] can
be put as exp(L).

What is the general properties of S and I within thermodynamics and outside of
thermodynamics? It was found that the concept similarity (between distinguishability and
indistinguishability) is important. S increases and I decreases when a system is
heterogeneous (distinguishable in different parts) in temperature T or pressure P
which lead to heat transfer and mass transfer.

S and I concepts are thus useful in thermodynamics and truly related to
similarity property related to energy (mechanical or thermal at macroscopic)
and energy states (microscopic). L, S and I were introduced because
molecular recognition involves situations where energy concepts or energy
sates are meaningless: stereoscopic properties for an example.

What are L and I best called. L was named by me as Lewis function or total information
and I the information. However, you can call I as the compressed data.
The behavior of the parameter I outside of thermodynamics
is exactly the same as free energy in thermodynamics.

Hope L=S+I can be used to molecular recognition problems soon.
As mentioned at the beginning of this session, in thermodynamics,
an equilibrium constant of an equilibrium (before and after "recognition")
can be better expressed in information change: Delta I.

In science an interesting theory is always built on a simple equation (or
conservation law). Several years ago I was very excited because
L=S+I could be part of the very foundation of information science.
Comments are welcomed.

Is molecular recognition a special case of pattern recognition?

Best regards,
Shu-Kun

--
Dr. Shu-Kun Lin
Molecular Diversity Preservation International (MDPI)
Matthaeusstrasse 11, CH-4057 Basel, Switzerland
Tel. +41 79 322 3379
Fax +41 61 302 8918
E-mail: lin@mdpi.org
http://www.mdpi.org/lin/
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Received on Wed Oct 8 15:54:47 2003

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