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World Community Grid Forums
Category: Completed Research
Forum: FightAIDS@Home
Thread: what is your best docking Enery:) |
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Thread Status: Active Total posts in this thread: 14
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
I have 9 right now, is it good ?:)
What is the best docking energy you ever had? |
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retsof
Former Community Advisor USA Joined: Jul 31, 2005 Post Count: 6824 Status: Offline Project Badges: 
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I have 9 right now, is it good ?:) What is the best docking energy you ever had? Horrible, unless you mean -9. I had a couple with -16 and -17 at the end of the axis. I don't remember what the actual position of the line was. I had an early one that didn't dock at all, so the number was probably something like -4.
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----------------------------------------Work+GPU i7 8700 12threads School i7 4770 8threads Default+GPU Ryzen 7 3700X 16threads Ryzen 7 3800X 16 threads Ryzen 9 3900X 24threads Home i7 3540M 4threads50% [Edit 2 times, last edit by retsof at Dec 6, 2005 2:39:08 AM] |
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Wotan
Cruncher Joined: Nov 19, 2005 Post Count: 36 Status: Offline Project Badges: 
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Now i have -11 at the end of the axis
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steffen_moeller
Cruncher Joined: Dec 3, 2005 Post Count: 44 Status: Offline |
Could we please have some decent stats page that gives us a distribution of the engergy values yet achieved? And maybe upon every submission say in what quantile of prior submission the current is.
Cheers, SM |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
I JUST CAN NOT UNDERSTAND THE ENERGY CONCEPT AT ALL. I JUST DON'T UNDERSTAND THE CONCEPT OF GRID COMPUTING IN AIDS CURE. ALL THE WORDS USED ARE TOO MEDICAL FOR A MECHANICAL ENGINEER LIKE ME TO UNDERSTAND. BUT I AM HAPPY TO CONTRIBUTE TO THE SCIENCE. I HAVE BEEN GAINING 400-500 POINTS EVERY DAY ON A SINGLE MACHINE AND I AM HAPPY TO BE CONTRBUTING MY COMPUTER'S SPARE CAPACITY. IT WILL BE NICE TO KNOW HOW THIS IS BEING DONE, WHAT THESE ENERGY LEVELS ARE, WHAT IS DOCKING, ETC. ETC. , BUT THEN WILL SOMEBODY HAVE TIME TO EXPLAIN ? I AM NOT COMPLAINING, OFCOURSE.
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
That's good that you are not complaining. All of those upper case letters is considered "screaming".
----------------------------------------Docking .... simply it is smashing molecules into the aids molecule to see if they stick to it. The more negative the numbers the better. [Edit 2 times, last edit by Former Member at Dec 6, 2005 9:57:38 PM] |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
The best number I've gotten down the bottom is -9
However, the number doesn't mean all that much to me, since there aren't any units. Is it enthalpy change in joules per mole? Or have they just made up some arbitrary scale? |
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Viktors
Former World Community Grid Tech Joined: Sep 20, 2004 Post Count: 653 Status: Offline Project Badges: 
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I JUST CAN NOT UNDERSTAND THE ENERGY CONCEPT AT ALL... It is a way to measure how tightly two molecules stick to each other (dock with each other). Molecules, especially larger ones, have an elaborate charge pattern on their surface. So if another molecule has a surface portion which has the same pattern with opposite charges, the two molecules are likely to stick to each other. To illustrate this with two lines of charges N=negative P=positive (same charges repel each other, opposite charges attract each other): molecule A: PNNPNNPPNPNNPNNPPNN molecule B: NPPNPPNNPNPPNPPNNPP molecule C: PPNPPNNPPNNPNPNNPNN molecule D: NNPNPPPNPPPPPNPNNPP Molecules A and B would stick together really well. Molecules C and D would stick less well. Molecules B and C would stick to each other poorly. You can read more about this kind of thing for each of the projects: Human Proteome Folding FightAIDS@home [Edit 1 times, last edit by Viktors at Dec 7, 2005 4:55:03 PM] |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Hi, Victors! I got the message of yours on use of capital letters alright. As I am not into typing much, I feel boredom to keep on changing from small letters to capital letters to small letters to...and hence the use of Capital letters. I also got your message on docking and it is quite interesting. You have very beautifully explained the concept to me and my 12th standard knowledge of electricity is OK to understand it. Great going and how I wish the cure has already beeen found by this time and kept in the public domain for every one to exploit the knowledge and produce medicines at almost 'nil' cost and supply the same to Africa and India at practically 'nil' cost. Cheers to IBM. Cheers to the Scientists..Cheers to the Software guys.. Bring Bill Gates into the scheme too.
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
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