CARDD: Relatively simple this time

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Whenever I see the title "Computer-Aided Rational Drug Design" in some paper, my doubts are not about the CADD part but about the ...
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Can water stand the heat of a hydrophobic carbon nanotube?

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"If you cannot stand the lipophilia, get out of the nanotube" - Anon Yes. And this sort of ties in with the recent discussions of ...

How much water does it hold?

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The last couple of days, in connection with the behaviour of water in protein active sites, I have been reading about water and the hydropho...
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Amidine-aminoisoquinoline substitution

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Shot Nice replacement to preserve overall electronic characteristics such as HBonding, but increase absorbtion and lipophilicity, and decrea...
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The strange case of entropy-enthalpy compensation

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My original intention was to read about the role water molecules play in active sites, one thing led to another, and I ended up actually sp...
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Culprit?

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Mark Murcko who is the CTO of Vertex gave a nice keynote presentation on SBDD at the CHI conference. He was talking about our general abili...
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I am not the only one! Getting past the original GBSA

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The Generalized Born Surface Area implicit solvation model is one of the most important continuum solvation models used in deciphering prote...
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Charity begins in the university

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I mentioned in the last post how the transition time between academic science---->industrial technology needs to be accelerated, and it s...
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Boston ahoy. Pharma ahoy.

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(Above: The view across the bridge at the World Trade Center and Below: The always scenic view across the Charles in front of MIT) I am fina...

SBDD Boston 1

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Boston is a beautiful city, and I am staying in a beautiful and merry location, Faneuil Market. Lots of good grub, charming old marketplace ...
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