MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose trajectory d...

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Veröffentlicht in:	Journal of computational chemistry Jg. 32; H. 10; S. 2319 - 2327
Hauptverfasser:	Michaud-Agrawal, Naveen, Denning, Elizabeth J., Woolf, Thomas B., Beckstein, Oliver
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 30.07.2011 Wiley Subscription Services, Inc
Schlagworte:	analysis Computational Biology membrane systems Molecular Dynamics Simulation molecular dynamics simulations Molecular structure object-oriented design Programmers Programming languages Proteins Python programming language Simulation Software Software packages Syntax UNIX molecular dynamics simulations software object-oriented design proteins membrane systems analysis Python programming language
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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Abstract	MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix‐based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011
AbstractList	MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix‐based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com . © 2011 Wiley Periodicals, Inc. J Comput Chem 2011 MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com.MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. [PUBLICATION ABSTRACT] MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM’s powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU Public License from http://mdanalysis.googlecode.com. MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix‐based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011
Author	Michaud-Agrawal, Naveen Woolf, Thomas B. Denning, Elizabeth J. Beckstein, Oliver
Author_xml	– sequence: 1 givenname: Naveen surname: Michaud-Agrawal fullname: Michaud-Agrawal, Naveen organization: Department of Biophysics, Johns Hopkins School of Medicine, Baltimore, Maryland 21205 – sequence: 2 givenname: Elizabeth J. surname: Denning fullname: Denning, Elizabeth J. organization: Department of Biophysics, Johns Hopkins School of Medicine, Baltimore, Maryland 21205 – sequence: 3 givenname: Thomas B. surname: Woolf fullname: Woolf, Thomas B. email: twoolf@jhu.edu organization: Department of Biophysics, Johns Hopkins School of Medicine, Baltimore, Maryland 21205 – sequence: 4 givenname: Oliver surname: Beckstein fullname: Beckstein, Oliver email: oliver.beckstein@bioch.ox.ac.uk organization: Department of Physiology, Johns Hopkins School of Medicine, Baltimore, Maryland 21205
BackLink	https://www.ncbi.nlm.nih.gov/pubmed/21500218$$D View this record in MEDLINE/PubMed
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Cites_doi	10.1002/jcc.20290 10.1021/ci800233y 10.1016/0263-7855(96)00018-5 10.1093/bioinformatics/btg299 10.1002/jcc.21287 10.1016/j.jmgm.2003.12.005 10.1063/1.457480 10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B 10.1002/jcc.21439 10.1109/MCSE.2006.122 10.1107/S0108767305015266 10.1021/ct700301q 10.1093/bioinformatics/btm378 10.1093/nar/gkh381 10.1021/bi00720a024 10.1016/j.bpj.2010.01.051 10.1016/j.jmb.2009.09.009 10.1093/nar/gkm342 10.1107/S0021889803025639 10.1002/jcc.21551 10.1109/5992.998641
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References	Romo, T. D.;Grossfield, A. In 31st Annual International Conference of the IEEE EMBS: Minneapolis, Minnesota, USA, 2009, pp. 2332-2335. Seeliger, D.;de Groot, B. L. Biophys J 2010, 98, 2309-2316. Liu, P.;Agrafiotis, D. K.;Theobald, D. L. J Comput Chem 2010, 31, 1561-1563. Humphrey, W.;Dalke, A.;Schulten, K. J Mol Graph 1996, 14, 33-38. Hinsen, K. J Comput Chem 2000, 21, 79-85. Dolinsky, T. J.;Nielsen, J. E.;McCammon, J. A.;A. B. N. Nucleic Acids Res 2004, 32, W665-W667. Wilson, G. Comput Sci Eng 2006, 8, 66-69. Bahn, S. R.;Jacobsen, K. W. Comput Sci Eng 2002, 4, 56-66. Mezei, M. J Comput Chem 2010, 31, 2658-2668. Franklin, J.;Koehl, P.;Doniach, S.;Delarue, M. Nucleic Acids Res 2007, 35( Suppl. 2), W477-W482. Feig, M.;Karanicolas, J.;Brooks, C. L.,III. J Mol Graph Model 2004, 22, 377-395. Hamelryck, T.;Manderick, B. Bioinformatics 2003, 19, 2308-2310. Hagberg, A. A.; Schult, D. A.; Swart, P. J. In G. Varoquaux, T., Vaught, and J., Millman, editors, Proceedings of the 7th Python in Science Conference (SciPy 2008), pp. 11-15, Pasadena, CA USA, 2008. Seeber, M.;Cecchini, M.;Rao, F.;Settanni, G.;Caflisch, A. Bioinformatics 2007, 23, 2625-2627. Verstraelen, T.;Van Houteghem, M.;Van Speybroeck, V.;Waroquier, M. J Chem Inform Model 2008, 48, 2414-2424. Painter, J.;Merritt, E. A. J Appl Cryst 2004, 37, 174-178. Flyvbjerg, H.;Petersen, H. G. J Chem Phys 1989, 91, 461-466. Theobald, D. L. Acta Crystallogr Sect A 2005, 61, 478-480. Case, D. A.;Cheatham, R.,Thomas E;Darden, T.;Gohlke, H.;Luo, R.;Merz, J.,Kenneth M;Onufriev, A.;Simmerling, C.;Wang, B.;Woods, R. J. J Comput Chem 2005, 26, 1668-1688. Beckstein, O.;Denning, E. J.;Perilla, J. R.;Woolf, T. B. J Mol Biol 2009, 394, 160-176. Hess, B.;Kutzner, C.;van der Spoel, D.;Lindahl, E. J Chem Theory Comput 2008, 4, 435-447. Seelig, A.;Seelig, J. Biochem 1974, 13, 4839-4845. Brooks, B. R.;Brooks, C. L.,III;MacKerell, A. D.,Jr.;Nilsson, L.;Petrella, R. J.;Roux, B.;Won, Y.;Archontis, G.;Bartels, C.;Boresch, S.;Caflisch, A.;Caves, L.;Cui, Q.;Dinner, A. R.;Feig, M.;Fischer, S.;Gao, J.;Hodoscek, M.;Im, W.;Kuczera, K.;Lazaridis, T.;Ma, J.;Ovchinnikov, V.;Paci, E.;Pastor, R. W.;Post, C. B.;Pu, J. Z.;Schaefer, M.;Tidor, B.;Venable, R. M.;Woodcock, H. L.;Wu, X.;Yang, W.;York, D. M.;Karplus, M. J Comput Chem 2009, 30, 1545-1614. 2004; 32 2004; 22 2010; 98 2010; 31 1974; 13 2009; 30 2000; 21 1989; 91 2004; 37 2009 2008; 48 2008 2006; 8 2002; 4 2003; 19 2009; 394 2008; 4 2005; 61 2005; 26 1996; 14 2007; 23 2007; 35 e_1_2_6_20_2 Romo T. D. (e_1_2_6_12_2) 2009 e_1_2_6_8_2 e_1_2_6_7_2 e_1_2_6_18_2 e_1_2_6_9_2 e_1_2_6_19_2 e_1_2_6_4_2 e_1_2_6_3_2 e_1_2_6_6_2 e_1_2_6_5_2 e_1_2_6_24_2 e_1_2_6_23_2 e_1_2_6_2_2 e_1_2_6_10_2 e_1_2_6_22_2 e_1_2_6_11_2 e_1_2_6_21_2 e_1_2_6_16_2 Hagberg A. A. (e_1_2_6_13_2) 2008 e_1_2_6_17_2 e_1_2_6_14_2 e_1_2_6_15_2
References_xml	– reference: Beckstein, O.;Denning, E. J.;Perilla, J. R.;Woolf, T. B. J Mol Biol 2009, 394, 160-176. – reference: Humphrey, W.;Dalke, A.;Schulten, K. J Mol Graph 1996, 14, 33-38. – reference: Seeber, M.;Cecchini, M.;Rao, F.;Settanni, G.;Caflisch, A. Bioinformatics 2007, 23, 2625-2627. – reference: Franklin, J.;Koehl, P.;Doniach, S.;Delarue, M. Nucleic Acids Res 2007, 35( Suppl. 2), W477-W482. – reference: Dolinsky, T. J.;Nielsen, J. E.;McCammon, J. A.;A. B. N. Nucleic Acids Res 2004, 32, W665-W667. – reference: Case, D. A.;Cheatham, R.,Thomas E;Darden, T.;Gohlke, H.;Luo, R.;Merz, J.,Kenneth M;Onufriev, A.;Simmerling, C.;Wang, B.;Woods, R. J. J Comput Chem 2005, 26, 1668-1688. – reference: Feig, M.;Karanicolas, J.;Brooks, C. L.,III. J Mol Graph Model 2004, 22, 377-395. – reference: Painter, J.;Merritt, E. A. J Appl Cryst 2004, 37, 174-178. – reference: Brooks, B. R.;Brooks, C. L.,III;MacKerell, A. D.,Jr.;Nilsson, L.;Petrella, R. J.;Roux, B.;Won, Y.;Archontis, G.;Bartels, C.;Boresch, S.;Caflisch, A.;Caves, L.;Cui, Q.;Dinner, A. R.;Feig, M.;Fischer, S.;Gao, J.;Hodoscek, M.;Im, W.;Kuczera, K.;Lazaridis, T.;Ma, J.;Ovchinnikov, V.;Paci, E.;Pastor, R. W.;Post, C. B.;Pu, J. Z.;Schaefer, M.;Tidor, B.;Venable, R. M.;Woodcock, H. L.;Wu, X.;Yang, W.;York, D. M.;Karplus, M. J Comput Chem 2009, 30, 1545-1614. – reference: Romo, T. D.;Grossfield, A. In 31st Annual International Conference of the IEEE EMBS: Minneapolis, Minnesota, USA, 2009, pp. 2332-2335. – reference: Flyvbjerg, H.;Petersen, H. G. J Chem Phys 1989, 91, 461-466. – reference: Hess, B.;Kutzner, C.;van der Spoel, D.;Lindahl, E. J Chem Theory Comput 2008, 4, 435-447. – reference: Hinsen, K. J Comput Chem 2000, 21, 79-85. – reference: Bahn, S. R.;Jacobsen, K. W. Comput Sci Eng 2002, 4, 56-66. – reference: Liu, P.;Agrafiotis, D. K.;Theobald, D. L. J Comput Chem 2010, 31, 1561-1563. – reference: Seelig, A.;Seelig, J. Biochem 1974, 13, 4839-4845. – reference: Hamelryck, T.;Manderick, B. Bioinformatics 2003, 19, 2308-2310. – reference: Theobald, D. L. Acta Crystallogr Sect A 2005, 61, 478-480. – reference: Verstraelen, T.;Van Houteghem, M.;Van Speybroeck, V.;Waroquier, M. J Chem Inform Model 2008, 48, 2414-2424. – reference: Mezei, M. J Comput Chem 2010, 31, 2658-2668. – reference: Seeliger, D.;de Groot, B. L. Biophys J 2010, 98, 2309-2316. – reference: Hagberg, A. A.; Schult, D. A.; Swart, P. J. In G. Varoquaux, T., Vaught, and J., Millman, editors, Proceedings of the 7th Python in Science Conference (SciPy 2008), pp. 11-15, Pasadena, CA USA, 2008. – reference: Wilson, G. Comput Sci Eng 2006, 8, 66-69. – volume: 31 start-page: 2658 year: 2010 end-page: 2668 publication-title: J Comput Chem – volume: 22 start-page: 377 year: 2004 end-page: 395 publication-title: J Mol Graph Model – volume: 8 start-page: 66 year: 2006 end-page: 69 publication-title: Comput Sci Eng – volume: 23 start-page: 2625 year: 2007 end-page: 2627 publication-title: Bioinformatics – volume: 91 start-page: 461 year: 1989 end-page: 466 publication-title: J Chem Phys – volume: 26 start-page: 1668 year: 2005 end-page: 1688 publication-title: J Comput Chem – start-page: 2332 year: 2009 end-page: 2335 – volume: 30 start-page: 1545 year: 2009 end-page: 1614 publication-title: J Comput Chem – volume: 4 start-page: 435 year: 2008 end-page: 447 publication-title: J Chem Theory Comput – volume: 32 start-page: W665 year: 2004 end-page: W667 publication-title: Nucleic Acids Res – volume: 48 start-page: 2414 year: 2008 end-page: 2424 publication-title: J Chem Inform Model – volume: 35 start-page: W477 issue: Suppl. 2 year: 2007 end-page: W482 publication-title: Nucleic Acids Res – volume: 21 start-page: 79 year: 2000 end-page: 85 publication-title: J Comput Chem – volume: 13 start-page: 4839 year: 1974 end-page: 4845 publication-title: Biochem – volume: 14 start-page: 33 year: 1996 end-page: 38 publication-title: J Mol Graph – volume: 37 start-page: 174 year: 2004 end-page: 178 publication-title: J Appl Cryst – volume: 19 start-page: 2308 year: 2003 end-page: 2310 publication-title: Bioinformatics – volume: 98 start-page: 2309 year: 2010 end-page: 2316 publication-title: Biophys J – start-page: 11 year: 2008 end-page: 15 – volume: 61 start-page: 478 year: 2005 end-page: 480 publication-title: Acta Crystallogr Sect A – volume: 31 start-page: 1561 year: 2010 end-page: 1563 publication-title: J Comput Chem – volume: 394 start-page: 160 year: 2009 end-page: 176 publication-title: J Mol Biol – volume: 4 start-page: 56 year: 2002 end-page: 66 publication-title: Comput Sci Eng – ident: e_1_2_6_3_2 doi: 10.1002/jcc.20290 – ident: e_1_2_6_5_2 doi: 10.1021/ci800233y – ident: e_1_2_6_8_2 doi: 10.1016/0263-7855(96)00018-5 – start-page: 11 volume-title: Proceedings of the 7th Python in Science Conference (SciPy 2008) year: 2008 ident: e_1_2_6_13_2 – ident: e_1_2_6_14_2 doi: 10.1093/bioinformatics/btg299 – ident: e_1_2_6_7_2 doi: 10.1002/jcc.21287 – ident: e_1_2_6_10_2 doi: 10.1016/j.jmgm.2003.12.005 – ident: e_1_2_6_17_2 doi: 10.1063/1.457480 – ident: e_1_2_6_9_2 doi: 10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B – start-page: 2332 volume-title: 31st Annual International Conference of the IEEE EMBS year: 2009 ident: e_1_2_6_12_2 – ident: e_1_2_6_19_2 doi: 10.1002/jcc.21439 – ident: e_1_2_6_15_2 doi: 10.1109/MCSE.2006.122 – ident: e_1_2_6_18_2 doi: 10.1107/S0108767305015266 – ident: e_1_2_6_2_2 doi: 10.1021/ct700301q – ident: e_1_2_6_4_2 doi: 10.1093/bioinformatics/btm378 – ident: e_1_2_6_16_2 doi: 10.1093/nar/gkh381 – ident: e_1_2_6_20_2 doi: 10.1021/bi00720a024 – ident: e_1_2_6_11_2 doi: 10.1016/j.bpj.2010.01.051 – ident: e_1_2_6_22_2 doi: 10.1016/j.jmb.2009.09.009 – ident: e_1_2_6_21_2 doi: 10.1093/nar/gkm342 – ident: e_1_2_6_23_2 doi: 10.1107/S0021889803025639 – ident: e_1_2_6_6_2 doi: 10.1002/jcc.21551 – ident: e_1_2_6_24_2 doi: 10.1109/5992.998641
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Snippet	MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein... MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein...
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SubjectTerms	analysis Computational Biology membrane systems Molecular Dynamics Simulation molecular dynamics simulations Molecular structure object-oriented design Programmers Programming languages Proteins Python programming language Simulation Software Software packages Syntax UNIX
Title	MDAnalysis: A toolkit for the analysis of molecular dynamics simulations
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