What is it about?
Today, drug design is still based on intuition or rather approximate methods. Only recent years have seen the application of really accurate quantum chemical methods to this problem (SQM-DH, DFT-D, LCC). We benchmark fast SQM-DH methods against medium-level DFT-D methods, which were shown to be as accurate as high-level CC methods for the relevant interactions. Very promisingly, SQM-DH methods turn out to be almost as accurate as DFT-D methods, thus opening many opportunities to aid drug design.
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Why is it important?
People tried to apply SQM methods to drug design for quite some time, but only 'DH'-corrected methods seem to be accurate enough. We show here that they are indeed sufficiently accurate even for realistic test cases. This now means that a fast and accurate quantum mechanical method is available to put virtual drug design on more solid ground.
Read the Original
This page is a summary of: Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions, The Journal of Physical Chemistry, July 2013, American Chemical Society (ACS),
DOI: 10.1021/jp402719k.
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Resources
Development of SQM-DH+ methods
This is the paper in which we presented our SQM-DH+ method, now used by many research groups all over the world for life as well as materials science.
quantum medicinal chemistry at home
Support our efforts to establish quantum mechanical methods in virtual drug desing!
Review on SQM-DH methods
Find out what exciting problems in life and materials science are tackled with SQM-DH methods now!
Comparison of SQM-DH methods also to very high-level methods
After having compared SQM-DH methods to DFT-D methods for realistic model systems, we show here that both (much faster) SQM-DH and DFT-D methods perform as accurate as high-level CC methods for the interactions relevant in drug design.
Contributors
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