GROmaρs: a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations
We introduce a computational toolset, named GROmaρs, to obtain and compare time-averaged density maps from molecular dynamics simulations. GROmaρs efficiently computes density maps by fast multi-Gaussian spreading of atomic densities onto a three-dimensional grid. It complements existing map-based t...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2019
|
| In: |
Biophysical journal
Year: 2018, Jahrgang: 116, Heft: 1, Pages: 4-11 |
| ISSN: | 1542-0086 |
| DOI: | 10.1016/j.bpj.2018.11.3126 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1016/j.bpj.2018.11.3126 Verlag, Volltext: http://www.sciencedirect.com/science/article/pii/S0006349518344485 
|
| Verfasserangaben: | Rodolfo Briones, Christian Blau, Carsten Kutzner, Bert L. de Groot and Camilo Aponte-Santamaría |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1666499587 | ||
| 003 | DE-627 | ||
| 005 | 20220816162924.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 190529r20192018xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.bpj.2018.11.3126 |2 doi | |
| 035 | |a (DE-627)1666499587 | ||
| 035 | |a (DE-599)KXP1666499587 | ||
| 035 | |a (OCoLC)1341225855 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 27 |2 sdnb | ||
| 100 | 1 | |a Briones, Rodolfo |e VerfasserIn |0 (DE-588)1187531820 |0 (DE-627)1666551430 |4 aut | |
| 245 | 1 | 0 | |a GROmaρs |b a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations |c Rodolfo Briones, Christian Blau, Carsten Kutzner, Bert L. de Groot and Camilo Aponte-Santamaría |
| 264 | 1 | |c 2019 | |
| 300 | |a 8 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Available online 1 December 2018 | ||
| 500 | |a Gesehen am 31.05.2019 | ||
| 520 | |a We introduce a computational toolset, named GROmaρs, to obtain and compare time-averaged density maps from molecular dynamics simulations. GROmaρs efficiently computes density maps by fast multi-Gaussian spreading of atomic densities onto a three-dimensional grid. It complements existing map-based tools by enabling spatial inspection of atomic average localization during the simulations. Most importantly, it allows the comparison between computed and reference maps (e.g., experimental) through calculation of difference maps and local and time-resolved global correlation. These comparison operations proved useful to quantitatively contrast perturbed and control simulation data sets and to examine how much biomolecular systems resemble both synthetic and experimental density maps. This was especially advantageous for multimolecule systems in which standard comparisons like RMSDs are difficult to compute. In addition, GROmaρs incorporates absolute and relative spatial free-energy estimates to provide an energetic picture of atomistic localization. This is an open-source GROMACS-based toolset, thus allowing for static or dynamic selection of atoms or even coarse-grained beads for the density calculation. Furthermore, masking of regions was implemented to speed up calculations and to facilitate the comparison with experimental maps. Beyond map comparison, GROmaρs provides a straightforward method to detect solvent cavities and average charge distribution in biomolecular systems. We employed all these functionalities to inspect the localization of lipid and water molecules in aquaporin systems, the binding of cholesterol to the G protein coupled chemokine receptor type 4, and the identification of permeation pathways through the dermicidin antimicrobial channel. Based on these examples, we anticipate a high applicability of GROmaρs for the analysis of molecular dynamics simulations and their comparison with experimentally determined densities. | ||
| 534 | |c 2018 | ||
| 700 | 1 | |a Aponte-Santamaria, Camilo |e VerfasserIn |0 (DE-588)1078084343 |0 (DE-627)837949491 |0 (DE-576)448880628 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Biophysical journal |d Cambridge, Mass. : Cell Press, 1960 |g 116(2019), 1, Seite 4-11 |h Online-Ressource |w (DE-627)270425357 |w (DE-600)1477214-0 |w (DE-576)091017602 |x 1542-0086 |7 nnas |a GROmaρs a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations |
| 773 | 1 | 8 | |g volume:116 |g year:2019 |g number:1 |g pages:4-11 |g extent:8 |a GROmaρs a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations |
| 856 | 4 | 0 | |u https://doi.org/10.1016/j.bpj.2018.11.3126 |x Verlag |x Resolving-System |3 Volltext |
| 856 | 4 | 0 | |u http://www.sciencedirect.com/science/article/pii/S0006349518344485 |x Verlag |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20190529 | ||
| 993 | |a Article | ||
| 994 | |a 2019 | ||
| 998 | |g 1078084343 |a Aponte-Santamaria, Camilo |m 1078084343:Aponte-Santamaria, Camilo |d 700000 |d 708000 |e 700000PA1078084343 |e 708000PA1078084343 |k 0/700000/ |k 1/700000/708000/ |p 5 |y j | ||
| 999 | |a KXP-PPN1666499587 |e 348012478X | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"recId":"1666499587","language":["eng"],"type":{"media":"Online-Ressource","bibl":"article-journal"},"note":["Available online 1 December 2018","Gesehen am 31.05.2019"],"person":[{"display":"Briones, Rodolfo","roleDisplay":"VerfasserIn","role":"aut","family":"Briones","given":"Rodolfo"},{"given":"Camilo","family":"Aponte-Santamaria","role":"aut","roleDisplay":"VerfasserIn","display":"Aponte-Santamaria, Camilo"}],"title":[{"subtitle":"a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulations","title":"GROmaρs","title_sort":"GROmaρs"}],"relHost":[{"type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"GROmaρs a GROMACS-based toolset to analyze density maps derived from molecular dynamics simulationsBiophysical journal","note":["Gesehen am 20.05.2020"],"language":["eng"],"corporate":[{"role":"isb","roleDisplay":"Herausgebendes Organ","display":"Biophysical Society"}],"recId":"270425357","pubHistory":["1.1960/61 -"],"titleAlt":[{"title":"BJ"}],"part":{"year":"2019","issue":"1","pages":"4-11","text":"116(2019), 1, Seite 4-11","volume":"116","extent":"8"},"title":[{"title_sort":"Biophysical journal","title":"Biophysical journal","subtitle":"BJ"}],"physDesc":[{"extent":"Online-Ressource"}],"name":{"displayForm":["ed. by the Biophysical Society"]},"origin":[{"publisherPlace":"Cambridge, Mass. ; Bethesda, Md. ; New York, NY","publisher":"Cell Press ; Soc. ; Rockefeller Univ. Press","dateIssuedKey":"1960","dateIssuedDisp":"1960-"}],"id":{"eki":["270425357"],"zdb":["1477214-0"],"issn":["1542-0086"]}}],"physDesc":[{"extent":"8 S."}],"name":{"displayForm":["Rodolfo Briones, Christian Blau, Carsten Kutzner, Bert L. de Groot and Camilo Aponte-Santamaría"]},"id":{"eki":["1666499587"],"doi":["10.1016/j.bpj.2018.11.3126"]},"origin":[{"dateIssuedDisp":"2019","dateIssuedKey":"2019"}]} | ||
| SRT | |a BRIONESRODGROMAS2019 | ||