Literature DB >> 22365574

Coarse-grained molecular simulations of large biomolecules.

Shoji Takada1.   

Abstract

Recently, we saw a dramatic increase in the number of researches that rely on coarse-grained (CG) simulations for large biomolecules. Here, first, we briefly describe recently developed and used CG models for proteins and nucleic acids. Balance between structure-based and physico-chemical terms is a key issue. We also discuss the multiscale algorithms used to derive CG parameters. Next, we comment on the dynamics used in CG simulations with an emphasis on the importance of hydrodynamic interactions. We then discuss the pros and cons of CG simulations. Finally, we overview recent exciting applications of CG simulations. Publicly available tools and software for CG simulations are also summarized.
Copyright © 2012 Elsevier Ltd. All rights reserved.

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Year:  2012        PMID: 22365574     DOI: 10.1016/j.sbi.2012.01.010

Source DB:  PubMed          Journal:  Curr Opin Struct Biol        ISSN: 0959-440X            Impact factor:   6.809


  56 in total

1.  Energy landscape and multiroute folding of topologically complex proteins adenylate kinase and 2ouf-knot.

Authors:  Wenfei Li; Tsuyoshi Terakawa; Wei Wang; Shoji Takada
Journal:  Proc Natl Acad Sci U S A       Date:  2012-07-02       Impact factor: 11.205

2.  Tabulation as a high-resolution alternative to coarse-graining protein interactions: Initial application to virus capsid subunits.

Authors:  Justin Spiriti; Daniel M Zuckerman
Journal:  J Chem Phys       Date:  2015-12-28       Impact factor: 3.488

Review 3.  Molecular basis of high viscosity in concentrated antibody solutions: Strategies for high concentration drug product development.

Authors:  Dheeraj S Tomar; Sandeep Kumar; Satish K Singh; Sumit Goswami; Li Li
Journal:  MAbs       Date:  2016-01-06       Impact factor: 5.857

Review 4.  Advances in coarse-grained modeling of macromolecular complexes.

Authors:  Alexander J Pak; Gregory A Voth
Journal:  Curr Opin Struct Biol       Date:  2018-11-30       Impact factor: 6.809

Review 5.  Molecular modeling of nucleic acid structure: energy and sampling.

Authors:  T E Cheatham; B R Brooks; P A Kollman
Journal:  Curr Protoc Nucleic Acid Chem       Date:  2001-05

6.  Envisioning data sharing for the biocomputing community.

Authors:  Enrico Riccardi; Sergio Pantano; Raffaello Potestio
Journal:  Interface Focus       Date:  2019-04-19       Impact factor: 3.906

7.  Nucleosome Crowding in Chromatin Slows the Diffusion but Can Promote Target Search of Proteins.

Authors:  Ryo Kanada; Tsuyoshi Terakawa; Hiroo Kenzaki; Shoji Takada
Journal:  Biophys J       Date:  2019-05-11       Impact factor: 4.033

Review 8.  Enhanced sampling simulations to construct free-energy landscape of protein-partner substrate interaction.

Authors:  Jinzen Ikebe; Koji Umezawa; Junichi Higo
Journal:  Biophys Rev       Date:  2016-01-11

9.  Generating conformational transition paths with low potential-energy barriers for proteins.

Authors:  Minh Khoa Nguyen; Léonard Jaillet; Stéphane Redon
Journal:  J Comput Aided Mol Des       Date:  2018-08-01       Impact factor: 3.686

10.  Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

Authors:  Tamara Frembgen-Kesner; Casey T Andrews; Shuxiang Li; Nguyet Anh Ngo; Scott A Shubert; Aakash Jain; Oluwatoni J Olayiwola; Mitch R Weishaar; Adrian H Elcock
Journal:  J Chem Theory Comput       Date:  2015-04-30       Impact factor: 6.006

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