Hello everyone.

I am a first year undergraduate in Biomedical Science, and will be studying advanced molecular chemistry/computational chemistry in my last year.

I have a few questions that confuse me about Discovery Studio, after I used the trial version.

They may seem like basic questions, but I am planning to purchase DS well before I start using it for my degree.

So, here are my somewhat basic qustions. (I have tried to find out online, but the explainations seem somewhat complicated).

1) What exactly is energy minimisation, and if I minimised a molecule and it showed -8435 Kcal/mol, what exactly is this representing and why is it negative?

2) When you run a dynamics simulation on a protein, and then run the animation, is this showing how the protein would actualy be moving, and if so, can this be used to actualy predict the folding of small proteins?

3) What is the point of reaching a temperature of a simulation? Does this mean that if I choose a temperature of 37.5 (this is in degrees celcius) that I can see how the protein would behave in body fluids.

4) If I set a dynamics simulation to a high temperature on a protein, would that protein denature as it would if the temperature was to high in the human body?

Thank you again in advance.

Kind regards,

Steve