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Sökning: L773:1746 045X OR L773:1746 0441 > The MM/PBSA and MM/...
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03687naa a2200433 4500 | |
| 001 | oai:lup.lub.lu.se:15915054-8ac4-4e84-a92c-5f161a52fc7d | |
| 003 | SwePub | |
| 008 | 160401s2015 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://lup.lub.lu.se/record/53860892 URI |
| 024 | 7 | a https://doi.org/10.1517/17460441.2015.10329362 DOI |
| 040 | a (SwePub)lu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a for2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Genheden, Samuel4 aut |
| 245 | 1 0 | a The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities |
| 264 | c 2015-04-02 | |
| 264 | 1 | b Informa Healthcare,c 2015 |
| 338 | a electronic2 rdacarrier | |
| 520 | a Introduction: The molecular mechanics energies combined with the Poisson-Boltzmann or generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods are popular approaches to estimate the free energy of the binding of small ligands to biological macromolecules. They are typically based on molecular dynamics simulations of the receptor-ligand complex and are therefore intermediate in both accuracy and computational effort between empirical scoring and strict alchemical perturbation methods. They have been applied to a large number of systems with varying success. Areas covered: The authors review the use of MM/PBSA and MM/GBSA methods to calculate ligand-binding affinities, with an emphasis on calibration, testing and validation, as well as attempts to improve the methods, rather than on specific applications. Expert opinion: MM/PBSA and MM/GBSA are attractive approaches owing to their modular nature and that they do not require calculations on a training set. They have been used successfully to reproduce and rationalize experimental findings and to improve the results of virtual screening and docking. However, they contain several crude and questionable approximations, for example, the lack of conformational entropy and information about the number and free energy of water molecules in the binding site. Moreover, there are many variants of the method and their performance varies strongly with the tested system. Likewise, most attempts to ameliorate the methods with more accurate approaches, for example, quantum-mechanical calculations, polarizable force fields or improved solvation have deteriorated the results. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 653 | a drug design | |
| 653 | a electrostatics | |
| 653 | a entropy | |
| 653 | a free energy perturbation | |
| 653 | a linear | |
| 653 | a interaction energy | |
| 653 | a non-polar solvation | |
| 653 | a solvation | |
| 700 | 1 | a Ryde, Ulfu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-ury |
| 710 | 2 | a Beräkningskemib Enheten för fysikalisk och teoretisk kemi4 org |
| 773 | 0 | t Expert Opinion on Drug Discoveryd : Informa Healthcareg 10:5, s. 449-461q 10:5<449-461x 1746-0441x 1746-045X |
| 856 | 4 | u https://portal.research.lu.se/files/2332579/8508850.pdfx primaryx freey FULLTEXT |
| 856 | 4 | u http://dx.doi.org/10.1517/17460441.2015.1032936y FULLTEXT |
| 856 | 4 | u https://europepmc.org/articles/pmc4487606?pdf=render |
| 856 | 4 8 | u https://lup.lub.lu.se/record/5386089 |
| 856 | 4 8 | u https://doi.org/10.1517/17460441.2015.1032936 |
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