Literature DB >> 24199185

Progress in developing Poisson-Boltzmann equation solvers.

Chuan Li1, Lin Li, Marharyta Petukh, Emil Alexov.   

Abstract

This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and nano-objects, the last one referring to objects that do not have biological function themselves but nowadays are frequently used in biophysical and medical approaches in conjunction with bio-macromolecules. The problem of modeling macromolecular electrostatics is reviewed from two different angles: as a mathematical task provided the specific definition of the system to be modeled and as a physical problem aiming to better capture the phenomena occurring in the real experiments. In addition, specific attention is paid to methods to extend the capabilities of the existing solvers to model large systems toward applications of calculations of the electrostatic potential and energies in molecular motors, mitochondria complex, photosynthetic machinery and systems involving large nano-objects.

Entities:  

Keywords:  Continuum electrostatics; Poisson-Boltzmann equation; dielectric constant; molecular surface; numerical techniques

Year:  2013        PMID: 24199185      PMCID: PMC3816640          DOI: 10.2478/mlbmb-2013-0002

Source DB:  PubMed          Journal:  Mol Based Math Biol        ISSN: 2299-3266


  119 in total

1.  DelPhi Web Server: A comprehensive online suite for electrostatic calculations of biological macromolecules and their complexes.

Authors:  Subhra Sarkar; Shawn Witham; Jie Zhang; Maxim Zhenirovskyy; Walter Rocchia; Emil Alexov
Journal:  Commun Comput Phys       Date:  2013-01       Impact factor: 3.246

2.  Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules.

Authors:  Ninad V Prabhu; Manoranjan Panda; Qingyi Yang; Kim A Sharp
Journal:  J Comput Chem       Date:  2008-05       Impact factor: 3.376

Review 3.  Biomolecular simulation: a computational microscope for molecular biology.

Authors:  Ron O Dror; Robert M Dirks; J P Grossman; Huafeng Xu; David E Shaw
Journal:  Annu Rev Biophys       Date:  2012       Impact factor: 12.981

4.  An in situ STM/AFM and impedance spectroscopy study of the extremely pure 1-butyl-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate/Au(111) interface: potential dependent solvation layers and the herringbone reconstruction.

Authors:  Rob Atkin; Natalia Borisenko; Marcel Drüschler; Sherif Zein el-Abedin; Frank Endres; Robert Hayes; Benedikt Huber; Bernhard Roling
Journal:  Phys Chem Chem Phys       Date:  2011-03-14       Impact factor: 3.676

5.  Computation of molecular electrostatics with boundary element methods.

Authors:  J Liang; S Subramaniam
Journal:  Biophys J       Date:  1997-10       Impact factor: 4.033

Review 6.  On the role of electrostatics in protein-protein interactions.

Authors:  Zhe Zhang; Shawn Witham; Emil Alexov
Journal:  Phys Biol       Date:  2011-05-13       Impact factor: 2.583

7.  Dielectric Boundary Forces in Numerical Poisson-Boltzmann Methods: Theory and Numerical Strategies.

Authors:  Qin Cai; Xiang Ye; Jun Wang; Ray Luo
Journal:  Chem Phys Lett       Date:  2011-10       Impact factor: 2.328

8.  Treatment of charge singularities in implicit solvent models.

Authors:  Weihua Geng; Sining Yu; Guowei Wei
Journal:  J Chem Phys       Date:  2007-09-21       Impact factor: 3.488

9.  Serine versus threonine glycosylation: the methyl group causes a drastic alteration on the carbohydrate orientation and on the surrounding water shell.

Authors:  Francisco Corzana; Jesús H Busto; Gonzalo Jiménez-Osés; Marisa García de Luis; Juan L Asensio; Jesús Jiménez-Barbero; Jesús M Peregrina; Alberto Avenoza
Journal:  J Am Chem Soc       Date:  2007-07-07       Impact factor: 15.419

10.  Highly accurate biomolecular electrostatics in continuum dielectric environments.

Authors:  Y C Zhou; Michael Feig; G W Wei
Journal:  J Comput Chem       Date:  2008-01-15       Impact factor: 3.376

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  9 in total

1.  Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions.

Authors:  Sankar Basu; Debasish Mukharjee
Journal:  J Mol Model       Date:  2017-06-19       Impact factor: 1.810

2.  Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations.

Authors:  Xiu Yang; Huan Lei; Peiyuan Gao; Dennis G Thomas; David L Mobley; Nathan A Baker
Journal:  J Chem Theory Comput       Date:  2018-01-29       Impact factor: 6.006

3.  Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: the MEMPOT algorithm implemented in DelPhi.

Authors:  Roberta P Dias; Lin Lin; Thereza A Soares; Emil Alexov
Journal:  J Comput Chem       Date:  2014-05-06       Impact factor: 3.376

4.  Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.

Authors:  Alexey Aleksandrov; Fang-Yu Lin; Benoît Roux; Alexander D MacKerell
Journal:  J Comput Chem       Date:  2018-05-08       Impact factor: 3.376

5.  On the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function.

Authors:  Lin Li; Chuan Li; Emil Alexov
Journal:  J Theor Comput Chem       Date:  2014-05       Impact factor: 0.939

Review 6.  On the energy components governing molecular recognition in the framework of continuum approaches.

Authors:  Lin Li; Lin Wang; Emil Alexov
Journal:  Front Mol Biosci       Date:  2015-03-06

7.  Multiscale method for modeling binding phenomena involving large objects: application to kinesin motor domains motion along microtubules.

Authors:  Lin Li; Joshua Alper; Emil Alexov
Journal:  Sci Rep       Date:  2016-03-18       Impact factor: 4.379

8.  Synaptotagmin-1 binds to PIP(2)-containing membrane but not to SNAREs at physiological ionic strength.

Authors:  Yongsoo Park; Jong Bae Seo; Alicia Fraind; Angel Pérez-Lara; Halenur Yavuz; Kyungreem Han; Seung-Ryoung Jung; Iman Kattan; Peter Jomo Walla; MooYoung Choi; David S Cafiso; Duk-Su Koh; Reinhard Jahn
Journal:  Nat Struct Mol Biol       Date:  2015-09-21       Impact factor: 15.369

9.  Problems of robustness in Poisson-Boltzmann binding free energies.

Authors:  Robert C Harris; Travis Mackoy; Marcia O Fenley
Journal:  J Chem Theory Comput       Date:  2015-02-10       Impact factor: 6.006

  9 in total

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