Literature DB >> 25765281

Complete atomistic model of a bacterial cytoplasm for integrating physics, biochemistry, and systems biology.

Michael Feig1, Ryuhei Harada2, Takaharu Mori3, Isseki Yu4, Koichi Takahashi5, Yuji Sugita6.   

Abstract

A model for the cytoplasm of Mycoplasma genitalium is presented that integrates data from a variety of sources into a physically and biochemically consistent model. Based on gene annotations, core genes expected to be present in the cytoplasm were determined and a metabolic reaction network was reconstructed. The set of cytoplasmic genes and metabolites from the predicted reactions were assembled into a comprehensive atomistic model consisting of proteins with predicted structures, RNA, protein/RNA complexes, metabolites, ions, and solvent. The resulting model bridges between atomistic and cellular scales, between physical and biochemical aspects, and between structural and systems views of cellular systems and is meant as a starting point for a variety of simulation studies.
Copyright © 2015 Elsevier Inc. All rights reserved.

Entities:  

Keywords:  Crowding; Metabolic reaction network; Mycoplasma genitalium; Protein structure prediction

Mesh:

Substances:

Year:  2015        PMID: 25765281      PMCID: PMC4388805          DOI: 10.1016/j.jmgm.2015.02.004

Source DB:  PubMed          Journal:  J Mol Graph Model        ISSN: 1093-3263            Impact factor:   2.518


  45 in total

1.  Protein secondary structure prediction based on position-specific scoring matrices.

Authors:  D T Jones
Journal:  J Mol Biol       Date:  1999-09-17       Impact factor: 5.469

2.  The Protein Data Bank.

Authors:  H M Berman; J Westbrook; Z Feng; G Gilliland; T N Bhat; H Weissig; I N Shindyalov; P E Bourne
Journal:  Nucleic Acids Res       Date:  2000-01-01       Impact factor: 16.971

Review 3.  Evolution and physics in comparative protein structure modeling.

Authors:  András Fiser; Michael Feig; Charles L Brooks; Andrej Sali
Journal:  Acc Chem Res       Date:  2002-06       Impact factor: 22.384

4.  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

5.  Comparison of multiple Amber force fields and development of improved protein backbone parameters.

Authors:  Viktor Hornak; Robert Abel; Asim Okur; Bentley Strockbine; Adrian Roitberg; Carlos Simmerling
Journal:  Proteins       Date:  2006-11-15

Review 6.  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

7.  Transcriptome complexity in a genome-reduced bacterium.

Authors:  Marc Güell; Vera van Noort; Eva Yus; Wei-Hua Chen; Justine Leigh-Bell; Konstantinos Michalodimitrakis; Takuji Yamada; Manimozhiyan Arumugam; Tobias Doerks; Sebastian Kühner; Michaela Rode; Mikita Suyama; Sabine Schmidt; Anne-Claude Gavin; Peer Bork; Luis Serrano
Journal:  Science       Date:  2009-11-27       Impact factor: 47.728

8.  A whole-cell computational model predicts phenotype from genotype.

Authors:  Jonathan R Karr; Jayodita C Sanghvi; Derek N Macklin; Miriam V Gutschow; Jared M Jacobs; Benjamin Bolival; Nacyra Assad-Garcia; John I Glass; Markus W Covert
Journal:  Cell       Date:  2012-07-20       Impact factor: 41.582

9.  Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

Authors:  Robert B Best; Xiao Zhu; Jihyun Shim; Pedro E M Lopes; Jeetain Mittal; Michael Feig; Alexander D Mackerell
Journal:  J Chem Theory Comput       Date:  2012-07-18       Impact factor: 6.006

10.  A new coarse-grained model for E. coli cytoplasm: accurate calculation of the diffusion coefficient of proteins and observation of anomalous diffusion.

Authors:  Sabeeha Hasnain; Christopher L McClendon; Monica T Hsu; Matthew P Jacobson; Pradipta Bandyopadhyay
Journal:  PLoS One       Date:  2014-09-02       Impact factor: 3.240

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  27 in total

Review 1.  Molecular dynamics simulations of large macromolecular complexes.

Authors:  Juan R Perilla; Boon Chong Goh; C Keith Cassidy; Bo Liu; Rafael C Bernardi; Till Rudack; Hang Yu; Zhe Wu; Klaus Schulten
Journal:  Curr Opin Struct Biol       Date:  2015-04-04       Impact factor: 6.809

2.  Large-Scale Molecular Dynamics Simulations of Cellular Compartments.

Authors:  Eric Wilson; John Vant; Jacob Layton; Ryan Boyd; Hyungro Lee; Matteo Turilli; Benjamín Hernández; Sean Wilkinson; Shantenu Jha; Chitrak Gupta; Daipayan Sarkar; Abhishek Singharoy
Journal:  Methods Mol Biol       Date:  2021

3.  Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes.

Authors:  Sebastian Raschka; Alex J Wolf; Joseph Bemister-Buffington; Leslie A Kuhn
Journal:  J Comput Aided Mol Des       Date:  2018-02-12       Impact factor: 3.686

Review 4.  Whole-Cell Models and Simulations in Molecular Detail.

Authors:  Michael Feig; Yuji Sugita
Journal:  Annu Rev Cell Dev Biol       Date:  2019-07-12       Impact factor: 13.827

Review 5.  Opportunities and Challenges in Building a Spatiotemporal Multi-scale Model of the Human Pancreatic β Cell.

Authors:  Jitin Singla; Kyle M McClary; Kate L White; Frank Alber; Andrej Sali; Raymond C Stevens
Journal:  Cell       Date:  2018-03-22       Impact factor: 41.582

6.  Thermodynamics of Macromolecular Association in Heterogeneous Crowding Environments: Theoretical and Simulation Studies with a Simplified Model.

Authors:  Tadashi Ando; Isseki Yu; Michael Feig; Yuji Sugita
Journal:  J Phys Chem B       Date:  2016-11-15       Impact factor: 2.991

Review 7.  Protein folding, binding, and droplet formation in cell-like conditions.

Authors:  Sanbo Qin; Huan-Xiang Zhou
Journal:  Curr Opin Struct Biol       Date:  2016-10-20       Impact factor: 6.809

Review 8.  Advances in free-energy-based simulations of protein folding and ligand binding.

Authors:  Alberto Perez; Joseph A Morrone; Carlos Simmerling; Ken A Dill
Journal:  Curr Opin Struct Biol       Date:  2016-01-07       Impact factor: 6.809

Review 9.  Perspectives on Structural Molecular Biology Visualization: From Past to Present.

Authors:  Arthur J Olson
Journal:  J Mol Biol       Date:  2018-07-23       Impact factor: 5.469

10.  Lattice Models of Bacterial Nucleoids.

Authors:  David S Goodsell; Ludovic Autin; Arthur J Olson
Journal:  J Phys Chem B       Date:  2018-01-25       Impact factor: 2.991

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