Literature DB >> 32483333

Macromolecular modeling and design in Rosetta: recent methods and frameworks.

Julia Koehler Leman1,2, Brian D Weitzner3,4,5,6, Steven M Lewis7,8,9, Jared Adolf-Bryfogle10, Nawsad Alam11, Rebecca F Alford3, Melanie Aprahamian12, David Baker4,5, Kyle A Barlow13, Patrick Barth14,15, Benjamin Basanta4,16, Brian J Bender17, Kristin Blacklock18, Jaume Bonet14,19, Scott E Boyken5,6, Phil Bradley20, Chris Bystroff21, Patrick Conway4, Seth Cooper22, Bruno E Correia14,19, Brian Coventry4, Rhiju Das23, René M De Jong24, Frank DiMaio4,5, Lorna Dsilva22, Roland Dunbrack25, Alexander S Ford4, Brandon Frenz5,9, Darwin Y Fu26, Caleb Geniesse23, Lukasz Goldschmidt4, Ragul Gowthaman27,28, Jeffrey J Gray3,29, Dominik Gront30, Sharon Guffy7, Scott Horowitz31,32, Po-Ssu Huang4, Thomas Huber33, Tim M Jacobs34, Jeliazko R Jeliazkov29, David K Johnson35, Kalli Kappel36, John Karanicolas25, Hamed Khakzad19,37,38, Karen R Khar9,35, Sagar D Khare18,39,40,41,42, Firas Khatib43, Alisa Khramushin11, Indigo C King4,9, Robert Kleffner22, Brian Koepnick4, Tanja Kortemme44, Georg Kuenze26,45, Brian Kuhlman7, Daisuke Kuroda46,47, Jason W Labonte3,48, Jason K Lai15, Gideon Lapidoth49, Andrew Leaver-Fay7, Steffen Lindert12, Thomas Linsky4,5, Nir London11, Joseph H Lubin3, Sergey Lyskov3, Jack Maguire34, Lars Malmström19,37,38,50, Enrique Marcos4,51, Orly Marcu11, Nicholas A Marze3, Jens Meiler45,52,53, Rocco Moretti26, Vikram Khipple Mulligan54,4,5, Santrupti Nerli55, Christoffer Norn49, Shane Ó'Conchúir44, Noah Ollikainen44, Sergey Ovchinnikov4,5,56, Michael S Pacella3, Xingjie Pan44, Hahnbeom Park4, Ryan E Pavlovicz4,5,9, Manasi Pethe40,41, Brian G Pierce27,28, Kala Bharath Pilla33, Barak Raveh11, P Douglas Renfrew54, Shourya S Roy Burman3, Aliza Rubenstein18,42, Marion F Sauer57, Andreas Scheck14,19, William Schief10, Ora Schueler-Furman11, Yuval Sedan11, Alexander M Sevy57, Nikolaos G Sgourakis58, Lei Shi4,5, Justin B Siegel59,60,61, Daniel-Adriano Silva4, Shannon Smith26, Yifan Song4,5,9, Amelie Stein44, Maria Szegedy39, Frank D Teets7, Summer B Thyme4, Ray Yu-Ruei Wang4, Andrew Watkins23, Lior Zimmerman11, Richard Bonneau62,63,64,65.   

Abstract

The Rosetta software for macromolecular modeling, docking and design is extensively used in laboratories worldwide. During two decades of development by a community of laboratories at more than 60 institutions, Rosetta has been continuously refactored and extended. Its advantages are its performance and interoperability between broad modeling capabilities. Here we review tools developed in the last 5 years, including over 80 methods. We discuss improvements to the score function, user interfaces and usability. Rosetta is available at http://www.rosettacommons.org.

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Year:  2020        PMID: 32483333      PMCID: PMC7603796          DOI: 10.1038/s41592-020-0848-2

Source DB:  PubMed          Journal:  Nat Methods        ISSN: 1548-7091            Impact factor:   28.547


  188 in total

1.  Development and testing of a general amber force field.

Authors:  Junmei Wang; Romain M Wolf; James W Caldwell; Peter A Kollman; David A Case
Journal:  J Comput Chem       Date:  2004-07-15       Impact factor: 3.376

Review 2.  CHARMM: the biomolecular simulation program.

Authors:  B R Brooks; C L Brooks; A D Mackerell; L Nilsson; R J Petrella; B Roux; Y Won; G Archontis; C Bartels; S Boresch; A Caflisch; L Caves; Q Cui; A R Dinner; M Feig; S Fischer; J Gao; M Hodoscek; W Im; K Kuczera; T Lazaridis; J Ma; V Ovchinnikov; E Paci; R W Pastor; C B Post; J Z Pu; M Schaefer; B Tidor; R M Venable; H L Woodcock; X Wu; W Yang; D M York; M Karplus
Journal:  J Comput Chem       Date:  2009-07-30       Impact factor: 3.376

3.  Deep-learning contact-map guided protein structure prediction in CASP13.

Authors:  Wei Zheng; Yang Li; Chengxin Zhang; Robin Pearce; S M Mortuza; Yang Zhang
Journal:  Proteins       Date:  2019-08-14

4.  Integrative structure modeling with the Integrative Modeling Platform.

Authors:  Benjamin Webb; Shruthi Viswanath; Massimiliano Bonomi; Riccardo Pellarin; Charles H Greenberg; Daniel Saltzberg; Andrej Sali
Journal:  Protein Sci       Date:  2017-10-10       Impact factor: 6.725

5.  Improved protein structure prediction using potentials from deep learning.

Authors:  Andrew W Senior; Richard Evans; John Jumper; James Kirkpatrick; Laurent Sifre; Tim Green; Chongli Qin; Augustin Žídek; Alexander W R Nelson; Alex Bridgland; Hugo Penedones; Stig Petersen; Karen Simonyan; Steve Crossan; Pushmeet Kohli; David T Jones; David Silver; Koray Kavukcuoglu; Demis Hassabis
Journal:  Nature       Date:  2020-01-15       Impact factor: 49.962

6.  BCL::Mol2D-a robust atom environment descriptor for QSAR modeling and lead optimization.

Authors:  Oanh Vu; Jeffrey Mendenhall; Doaa Altarawy; Jens Meiler
Journal:  J Comput Aided Mol Des       Date:  2019-04-06       Impact factor: 3.686

7.  Open Babel: An open chemical toolbox.

Authors:  Noel M O'Boyle; Michael Banck; Craig A James; Chris Morley; Tim Vandermeersch; Geoffrey R Hutchison
Journal:  J Cheminform       Date:  2011-10-07       Impact factor: 5.514

8.  OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.

Authors:  Peter Eastman; Jason Swails; John D Chodera; Robert T McGibbon; Yutong Zhao; Kyle A Beauchamp; Lee-Ping Wang; Andrew C Simmonett; Matthew P Harrigan; Chaya D Stern; Rafal P Wiewiora; Bernard R Brooks; Vijay S Pande
Journal:  PLoS Comput Biol       Date:  2017-07-26       Impact factor: 4.475

9.  Protein structure prediction using multiple deep neural networks in the 13th Critical Assessment of Protein Structure Prediction (CASP13).

Authors:  Andrew W Senior; Richard Evans; John Jumper; James Kirkpatrick; Laurent Sifre; Tim Green; Chongli Qin; Augustin Žídek; Alexander W R Nelson; Alex Bridgland; Hugo Penedones; Stig Petersen; Karen Simonyan; Steve Crossan; Pushmeet Kohli; David T Jones; David Silver; Koray Kavukcuoglu; Demis Hassabis
Journal:  Proteins       Date:  2019-12

10.  HH-suite3 for fast remote homology detection and deep protein annotation.

Authors:  Martin Steinegger; Markus Meier; Milot Mirdita; Harald Vöhringer; Stephan J Haunsberger; Johannes Söding
Journal:  BMC Bioinformatics       Date:  2019-09-14       Impact factor: 3.169

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  101 in total

Review 1.  Hybrid methods for combined experimental and computational determination of protein structure.

Authors:  Justin T Seffernick; Steffen Lindert
Journal:  J Chem Phys       Date:  2020-12-28       Impact factor: 3.488

Review 2.  Learning Strategies in Protein Directed Evolution.

Authors:  Xavier F Cadet; Jean Christophe Gelly; Aster van Noord; Frédéric Cadet; Carlos G Acevedo-Rocha
Journal:  Methods Mol Biol       Date:  2022

3.  Site-specific dynamic nuclear polarization in a Gd(III)-labeled protein.

Authors:  Jörg Heiliger; Tobias Matzel; Erhan Can Çetiner; Harald Schwalbe; Georg Kuenze; Björn Corzilius
Journal:  Phys Chem Chem Phys       Date:  2020-11-18       Impact factor: 3.676

4.  Development and Evaluation of GlycanDock: A Protein-Glycoligand Docking Refinement Algorithm in Rosetta.

Authors:  Morgan L Nance; Jason W Labonte; Jared Adolf-Bryfogle; Jeffrey J Gray
Journal:  J Phys Chem B       Date:  2021-06-16       Impact factor: 2.991

5.  Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta.

Authors:  Nan Bai; Sven A Miller; Grigorii V Andrianov; Max Yates; Palani Kirubakaran; John Karanicolas
Journal:  J Chem Inf Model       Date:  2021-02-24       Impact factor: 4.956

6.  Biomolecular Modeling and Simulation: A Prospering Multidisciplinary Field.

Authors:  Tamar Schlick; Stephanie Portillo-Ledesma; Christopher G Myers; Lauren Beljak; Justin Chen; Sami Dakhel; Daniel Darling; Sayak Ghosh; Joseph Hall; Mikaeel Jan; Emily Liang; Sera Saju; Mackenzie Vohr; Chris Wu; Yifan Xu; Eva Xue
Journal:  Annu Rev Biophys       Date:  2021-02-19       Impact factor: 12.981

Review 7.  Toward complete rational control over protein structure and function through computational design.

Authors:  Jared Adolf-Bryfogle; Frank D Teets; Christopher D Bahl
Journal:  Curr Opin Struct Biol       Date:  2020-12-01       Impact factor: 6.809

8.  Structural basis for peptide substrate specificities of glycosyltransferase GalNAc-T2.

Authors:  Sai Pooja Mahajan; Yashes Srinivasan; Jason W Labonte; Matthew P DeLisa; Jeffrey J Gray
Journal:  ACS Catal       Date:  2021-02-19       Impact factor: 13.084

9.  RosettaCM for antibodies with very long HCDR3s and low template availability.

Authors:  Pranav Kodali; Clara T Schoeder; Samuel Schmitz; James E Crowe; Jens Meiler
Journal:  Proteins       Date:  2021-07-07

10.  Designed proteins assemble antibodies into modular nanocages.

Authors:  Robby Divine; Ha V Dang; George Ueda; Jorge A Fallas; Ivan Vulovic; William Sheffler; Shally Saini; Yan Ting Zhao; Infencia Xavier Raj; Peter A Morawski; Madeleine F Jennewein; Leah J Homad; Yu-Hsin Wan; Marti R Tooley; Franziska Seeger; Ali Etemadi; Mitchell L Fahning; James Lazarovits; Alex Roederer; Alexandra C Walls; Lance Stewart; Mohammadali Mazloomi; Neil P King; Daniel J Campbell; Andrew T McGuire; Leonidas Stamatatos; Hannele Ruohola-Baker; Julie Mathieu; David Veesler; David Baker
Journal:  Science       Date:  2021-04-02       Impact factor: 47.728

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