PDB2PQR: An automated pipeline for the setup of Poisson–Boltzmann electrostatics calculations. Continuum solvation models, such as Poisson–Boltzmann and Generalized Born methods, have become increasingly popular tools for investigating the influence of electrostatics on biomolecular structure, energetics and dynamics. However, the use of such methods requires accurate and complete structural data as well as force field parameters such as atomic charges and radii. Unfortunately, the limiting step in continuum electrostatics calculations is often the addition of missing atomic coordinates to molecular structures from the Protein Data Bank and the assignment of parameters to biomolecular structures. To address this problem, we have developed the PDB2PQR web service (http://agave.wustl.edu/pdb2pqr/). This server automates many of the common tasks of preparing structures for continuum electrostatics calculations, including adding a limited number of missing heavy atoms to biomolecular structures, estimating titration states and protonating biomolecules in a manner consistent with favorable hydrogen bonding, assigning charge and radius parameters from a variety of force fields, and finally generating ‘PQR’ output compatible with several popular computational biology packages. This service is intended to facilitate the setup and execution of electrostatics calculations for both experts and non-experts and thereby broaden the accessibility to the biological community of continuum electrostatics analyses of biomolecular systems.

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  1. Salas, Gicela G. Saucedo; Hernandez, Alan E. Lopez; He, Jiadi; Karki, Chitra; Xie, Yixin; Sun, Shengjie; Xian, Yuejiao; Li, Lin: Using computational approaches to study dengue virus capsid assembly (2019)
  2. Chen, Jiahui; Geng, Weihua: On preconditioning the treecode-accelerated boundary integral (TABI) Poisson-Boltzmann solver (2018)
  3. Egan, Raphael; Gibou, Frédéric: Fast and scalable algorithms for constructing solvent-excluded surfaces of large biomolecules (2018)
  4. Liu, Tiantian; Chen, Minxin; Lu, Benzhuo: Efficient and qualified mesh generation for Gaussian molecular surface using adaptive partition and piecewise polynomial approximation (2018)
  5. Quan, Chaoyu; Stamm, Benjamin; Maday, Yvon: A domain decomposition method for the polarizable continuum model based on the solvent excluded surface (2018)
  6. Ying, Jinyong; Xie, Dexuan: A hybrid solver of size modified Poisson-Boltzmann equation by domain decomposition, finite element, and finite difference (2018)
  7. Zhong, Yimin; Ren, Kui; Tsai, Richard: An implicit boundary integral method for computing electric potential of macromolecules in solvent (2018)
  8. Liu, Jinn-Liang; Xie, Dexuan; Eisenberg, Bob: Poisson-Fermi formulation of nonlocal electrostatics in electrolyte solutions (2017)
  9. Cooper, Christopher D.; Barba, Lorena A.: Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the \textscPyGBecode (2016)
  10. Xie, Dexuan; Jiang, Yi: A nonlocal modified Poisson-Boltzmann equation and finite element solver for computing electrostatics of biomolecules (2016)
  11. Xie, Yan; Liu, Tiantian; Tu, Bin; Lu, Benzhuo; Zhang, Linbo: Automated parallel and body-fitted mesh generation in finite element simulation of macromolecular systems (2016)
  12. Jiang, Yi; Xie, Yang; Ying, Jinyong; Xie, Dexuan; Yu, Zeyun: SDPBS web server for calculation of electrostatics of ionic solvated biomolecules (2015)
  13. Tu, Bin; Xie, Yan; Zhang, Linbo; Lu, Benzhuo: Stabilized finite element methods to simulate the conductances of ion channels (2015)
  14. Ying, Jinyong; Xie, Dexuan: A new finite element and finite difference hybrid method for computing electrostatics of ionic solvated biomolecule (2015)
  15. Cooper, Christopher D.; Bardhan, Jaydeep P.; Barba, L. A.: A biomolecular electrostatics solver using python, GPUs and boundary elements that can handle solvent-filled cavities and stern layers (2014)
  16. Shu, Yu-Chen; Chern, I-Liang; Chang, Chien C.: Accurate gradient approximation for complex interface problems in 3D by an improved coupling interface method (2014)
  17. Xie, Dexuan: New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics (2014)
  18. Harris, Robert C.; Mackoy, Travis; Fenley, Marcia O.: A stochastic solver of the generalized Born model (2013)
  19. Hu, Langhua; Chen, Duan; Wei, Guo-Wei: High-order fractional partial differential equation transform for molecular surface construction (2013)
  20. Liu, Jinn-Liang: Numerical methods for the Poisson-Fermi equation in electrolytes (2013)

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