M.ghorab

@pentavalentcarbon thank you :)

@pentavalentcarbon I've searched in the primary and secondary literature well and didn't find a straightforward criteria for choosing the target, only some hints about the benefit from an already known mechanism and experimentally known Kinetic Isotope Effect.BUT I need more on this particular point , Choosing the target. Thanks in advance :)

@pentavalentcarbon can you give a source containing instructive steps for designing of transition state analogue for an enzyme ?

:D Yes it is an axiom

It is simply a modification of the Hamiltonian

@Mithoron I've read about it and it is often the method of choice

What are the best characteristics of a target for a simulation of transition state analogue ?

ok, forget the first question

yes, but I want a ready to use tips

I know that transition state is a saddle point on PES an so on

How can I optimize a transition state geometry in an enzyme ?

@MAFIA36790 do you know about transition state optimization in enzymes ?

I'm looking for someone who has the experience in molecular modeling of enzyme catalyzed reactions

I;

Hello everyone

For the information of plastics .

Thank you @Ϻ.Λ.Ʀ. :)

clearly ice is an exception for the claim that any material expand by heat.

@user36790

copied from : nmsea.org/Curriculum/Primer/what_is_entropy.htm

Now suppose you put the marble in a tiny box and shook up the box. Now, even though you shook the box, you pretty much know where the marble is, because the box is small. In this case we say that the marble in the box has low entropy.

A simple example, suppose that you put a marble in a large box, and shook the box around, and you didn't look inside afterwards. Then the marble could be anywhere in the box. Because the box is large, there are many possible places inside the box that the marble could be, so the marble in the box has a high entropy.

as @Ϻ.Λ.Ʀ. said, the vapor pressure represent the temperature and it is well known that any material expands by the higher temperature.

Hello

thank you :)

i have to close now but I will be online soon :)

work hard and good luck @pH13 .

how did you get in this field ?

no you may fall in love with it after a while :D

are you interested in it ?

What is the thing you to prove or what is the objective of your thesis ?

aha

It predict the IR and Raman spectrum for the molecules

so you are in daily treatment with character tables

what are the theories you use other than MO and DFT ?

what is hard in it ?

:D

and energy

time

how much it takes from you to finish your thesis ?

:)

great

and this is not to be considered as empirical aid ?

do you mean the initial (arbitrary) geometry which is specified by the user's mouse ?

what is symmetrization ?

I think symmetry can be utilized after geometry optimization by Ab-initio.. what do you think ?

It can be done for any system but it costs alot of time especially for large systems.

why ? do you have problems with English ?

Ab-initio means from the beginning, a type of calculation made entirely without experimental (empirical) reference

But I'm not sure about this