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- W1874341760 endingPage "49" @default.
- W1874341760 startingPage "41" @default.
- W1874341760 abstract "Protein flexibility plays a major role in biomolecular recognition. In many cases, it is not obvious how molecular structure will change upon association with other molecules. In proteins, these changes can be major, with large deviations in overall backbone structure, or they can be more subtle as in a side‐chain rotation. Either way the algorithms that predict the favorability of biomolecular association require relatively accurate predictions of the bound structure to give an accurate assessment of the energy involved in association. Here, we review a number of techniques that have been proposed to accommodate receptor flexibility in the simulation of small molecules binding to protein receptors. We investigate modifications to standard rigid receptor docking algorithms and also explore enhanced sampling techniques, and the combination of free energy calculations and enhanced sampling techniques. The understanding and allowance for receptor flexibility are helping to make computer simulations of ligand protein binding more accurate. These developments may help improve the efficiency of drug discovery and development. Efficiency will be essential as we begin to see personalized medicine tailored to individual patients, which means specific drugs are needed for each patient’s genetic makeup." @default.
- W1874341760 created "2016-06-24" @default.
- W1874341760 creator A5014430419 @default.
- W1874341760 creator A5015837947 @default.
- W1874341760 creator A5044975181 @default.
- W1874341760 date "2012-12-17" @default.
- W1874341760 modified "2023-10-08" @default.
- W1874341760 title "Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer‐Aided Drug Design" @default.
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- W1874341760 cites W1974977468 @default.
- W1874341760 cites W1975691556 @default.
- W1874341760 cites W1976192960 @default.
- W1874341760 cites W1976514533 @default.
- W1874341760 cites W1984658396 @default.
- W1874341760 cites W1985588649 @default.
- W1874341760 cites W1986240377 @default.
- W1874341760 cites W1988228293 @default.
- W1874341760 cites W1989096170 @default.
- W1874341760 cites W1989753444 @default.
- W1874341760 cites W1989814214 @default.
- W1874341760 cites W1991483463 @default.
- W1874341760 cites W1992899488 @default.
- W1874341760 cites W1993177346 @default.
- W1874341760 cites W1995233943 @default.
- W1874341760 cites W1998093640 @default.
- W1874341760 cites W1999283300 @default.
- W1874341760 cites W1999522888 @default.
- W1874341760 cites W2003127541 @default.
- W1874341760 cites W2005415465 @default.
- W1874341760 cites W2005445463 @default.
- W1874341760 cites W2009911379 @default.
- W1874341760 cites W2010004274 @default.
- W1874341760 cites W2014919794 @default.
- W1874341760 cites W2015219850 @default.
- W1874341760 cites W2016070039 @default.
- W1874341760 cites W2017150228 @default.
- W1874341760 cites W2019732485 @default.
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- W1874341760 cites W2023538917 @default.
- W1874341760 cites W2023940675 @default.
- W1874341760 cites W2027247295 @default.
- W1874341760 cites W2028134326 @default.
- W1874341760 cites W2028263411 @default.
- W1874341760 cites W2029630523 @default.
- W1874341760 cites W2032504956 @default.
- W1874341760 cites W2039350725 @default.
- W1874341760 cites W2040809566 @default.
- W1874341760 cites W2041046009 @default.
- W1874341760 cites W2056928595 @default.
- W1874341760 cites W2065963893 @default.
- W1874341760 cites W2066723513 @default.
- W1874341760 cites W2066951434 @default.
- W1874341760 cites W2067236515 @default.
- W1874341760 cites W2067455153 @default.
- W1874341760 cites W2069982778 @default.
- W1874341760 cites W2078304042 @default.
- W1874341760 cites W2080113872 @default.
- W1874341760 cites W2081237483 @default.
- W1874341760 cites W2089708453 @default.
- W1874341760 cites W2092335677 @default.
- W1874341760 cites W2092663873 @default.
- W1874341760 cites W2103591844 @default.
- W1874341760 cites W2103994532 @default.
- W1874341760 cites W2105668062 @default.
- W1874341760 cites W2110283222 @default.
- W1874341760 cites W2112154906 @default.
- W1874341760 cites W2114819818 @default.
- W1874341760 cites W2123529526 @default.
- W1874341760 cites W2130983257 @default.
- W1874341760 cites W2147472643 @default.
- W1874341760 cites W2149655632 @default.
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- W1874341760 cites W2159497832 @default.
- W1874341760 cites W2161134038 @default.
- W1874341760 cites W2792143480 @default.
- W1874341760 cites W3100565380 @default.
- W1874341760 cites W4210388672 @default.
- W1874341760 cites W4246685301 @default.
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- W1874341760 doi "https://doi.org/10.1111/cbdd.12051" @default.
- W1874341760 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3540989" @default.
- W1874341760 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23253130" @default.
- W1874341760 hasPublicationYear "2012" @default.
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