Detail
Článek
Článek online
FT
Medvik - BMČ
  • Je něco špatně v tomto záznamu ?

Martini 3: a general purpose force field for coarse-grained molecular dynamics

PCT. Souza, R. Alessandri, J. Barnoud, S. Thallmair, I. Faustino, F. Grünewald, I. Patmanidis, H. Abdizadeh, BMH. Bruininks, TA. Wassenaar, PC. Kroon, J. Melcr, V. Nieto, V. Corradi, HM. Khan, J. Domański, M. Javanainen, H. Martinez-Seara, N....

. 2021 ; 18 (4) : 382-388. [pub] 20210329

Jazyk angličtina Země Spojené státy americké

Typ dokumentu časopisecké články, Research Support, N.I.H., Intramural, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/bmc21018951
E-zdroje Online Plný text

NLK ProQuest Central od 2004-10-01 do Před 1 rokem
Health & Medicine (ProQuest) od 2004-10-01 do Před 1 rokem

Odkazy

PubMed 33782607
DOI 10.1038/s41592-021-01098-3
Knihovny.cz E-zdroje

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.

Citace poskytuje Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc21018951
003      
CZ-PrNML
005      
20210830100524.0
007      
ta
008      
210728s2021 xxu f 000 0|eng||
009      
AR
024    7_
$a 10.1038/s41592-021-01098-3 $2 doi
035    __
$a (PubMed)33782607
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a eng
044    __
$a xxu
100    1_
$a Souza, Paulo C T $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands. paulocts@gmail.com $u Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS and University of Lyon, Lyon, France. paulocts@gmail.com
245    10
$a Martini 3: a general purpose force field for coarse-grained molecular dynamics / $c PCT. Souza, R. Alessandri, J. Barnoud, S. Thallmair, I. Faustino, F. Grünewald, I. Patmanidis, H. Abdizadeh, BMH. Bruininks, TA. Wassenaar, PC. Kroon, J. Melcr, V. Nieto, V. Corradi, HM. Khan, J. Domański, M. Javanainen, H. Martinez-Seara, N. Reuter, RB. Best, I. Vattulainen, L. Monticelli, X. Periole, DP. Tieleman, AH. de Vries, SJ. Marrink
520    9_
$a The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.
650    _2
$a vodíková vazba $7 D006860
650    _2
$a lipidové dvojvrstvy $7 D008051
650    12
$a simulace molekulární dynamiky $7 D056004
650    _2
$a termodynamika $7 D013816
655    _2
$a časopisecké články $7 D016428
655    _2
$a Research Support, N.I.H., Intramural $7 D052060
655    _2
$a práce podpořená grantem $7 D013485
700    1_
$a Alessandri, Riccardo $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Barnoud, Jonathan $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands $u Intangible Realities Laboratory, University of Bristol, School of Chemistry, Bristol, UK
700    1_
$a Thallmair, Sebastian $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands $u Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany
700    1_
$a Faustino, Ignacio $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Grünewald, Fabian $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Patmanidis, Ilias $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Abdizadeh, Haleh $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Bruininks, Bart M H $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Wassenaar, Tsjerk A $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Kroon, Peter C $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Melcr, Josef $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Nieto, Vincent $u Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS and University of Lyon, Lyon, France
700    1_
$a Corradi, Valentina $u Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada
700    1_
$a Khan, Hanif M $u Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada $u Department of Chemistry and Computational Biology Unit, University of Bergen, Bergen, Norway
700    1_
$a Domański, Jan $u Department of Biochemistry, University of Oxford, Oxford, UK $u Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, USA
700    1_
$a Javanainen, Matti $u Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic $u Computational Physics Laboratory, Tampere University, Tampere, Finland
700    1_
$a Martinez-Seara, Hector $u Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic
700    1_
$a Reuter, Nathalie $u Department of Chemistry and Computational Biology Unit, University of Bergen, Bergen, Norway
700    1_
$a Best, Robert B $u Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, USA
700    1_
$a Vattulainen, Ilpo $u Computational Physics Laboratory, Tampere University, Tampere, Finland $u Department of Physics, University of Helsinki, Helsinki, Finland
700    1_
$a Monticelli, Luca $u Molecular Microbiology and Structural Biochemistry, UMR 5086 CNRS and University of Lyon, Lyon, France
700    1_
$a Periole, Xavier $u Department of Chemistry, Aarhus University, Aarhus C, Denmark
700    1_
$a Tieleman, D Peter $u Centre for Molecular Simulation and Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada
700    1_
$a de Vries, Alex H $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands
700    1_
$a Marrink, Siewert J $u Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Material, University of Groningen, Groningen, the Netherlands. s.j.marrink@rug.nl
773    0_
$w MED00159605 $t Nature methods $x 1548-7105 $g Roč. 18, č. 4 (2021), s. 382-388
856    41
$u https://pubmed.ncbi.nlm.nih.gov/33782607 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y p $z 0
990    __
$a 20210728 $b ABA008
991    __
$a 20210830100524 $b ABA008
999    __
$a ok $b bmc $g 1689900 $s 1139397
BAS    __
$a 3
BAS    __
$a PreBMC
BMC    __
$a 2021 $b 18 $c 4 $d 382-388 $e 20210329 $i 1548-7105 $m Nature methods $n Nat Methods $x MED00159605
LZP    __
$a Pubmed-20210728

Najít záznam

Citační ukazatele

Možnosti archivace