Name
Title | ||
|---|---|---|
A quasi-flexible automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation. |
Abstract | ||
|---|---|---|
The main purpose of this work is the development and validation of a general scheme based on a systematic and automatic "quasi-flexible" docking approach for studying stereoselective recognition mechanisms. To achieve our goals we explore the conformational and configurational space for small- or medium-size flexible molecules in a systematic way, seeking a method that is both reasonably accurate and relatively fast from the computational point of view. in particular, we have developed a general computational protocol for the global molecular interaction evaluation ("Glob-MollnE") to efficiently explore the orientational and conformational space of flexible selectors and selectands used in modern chiral high-performance liquid chromatography (HPLC); the enantioselective binding of the selector (S)-N-(3,5-dinitrobenzoyl)-leucine-n-propylamide (S)-1 towards the selectand N-(2-naphthyl)-alanine methyl ester 2 has been studied; the global minimum obtained for the homochiral associate [S(1)/S(2)] (Pop. >99%) is very close (RMS similar or equal to 0.20) to the crystallographically determined structure. (C) 2000 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2000 | 10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
quasi-flexible automatic docking,molecular recognition,stereoselective discrimination,enantioselective "high-performance liquid,chromatography" (HPLC),systematic configurational search | Chirality (chemistry),Molecular recognition,Molecule,Docking (dog),Computational chemistry,Chemistry,Enantioselective synthesis,Stereoselectivity | Journal |
Volume | Issue | ISSN |
21 | 7 | 0192-8651 |
Citations | PageRank | References |
3 | 0.82 | 3 |
Authors | ||
7 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Stefano Alcaro | 1 | 31 | 5.73 |
| F. Gasparrini | 2 | 3 | 0.82 |
| O. Incani | 3 | 5 | 1.55 |
| S. Mecucci | 4 | 3 | 0.82 |
| D. Misiti | 5 | 3 | 0.82 |
| Marco Pierini | 6 | 5 | 3.61 |
| Claudio Villani | 7 | 3 | 1.16 |