Shantenu Jha

Summary

Affiliation: University College London
Country: UK

Publications

  1. ncbi request reprint Force field validation for nucleic acid simulations: comparing energies and dynamics of a DNA dodecamer
    Shantenu Jha
    Centre for Computational Science, University College London, London WC1H 0AJ, United Kingdom
    J Comput Chem 26:1617-27. 2005
  2. ncbi request reprint Grid-based steered thermodynamic integration accelerates the calculation of binding free energies
    Philip W Fowler
    Centre for Computational Science, Department of Chemistry, University College London, Christopher Ingold Laboratories, UK
    Philos Transact A Math Phys Eng Sci 363:1999-2015. 2005
  3. ncbi request reprint Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force
    Hugh S C Martin
    Department of Chemistry, Centre for Computational Science, UCL, 20 Gordon Street, London, United Kingdom
    J Comput Chem 35:692-702. 2014

Collaborators

Detail Information

Publications3

  1. ncbi request reprint Force field validation for nucleic acid simulations: comparing energies and dynamics of a DNA dodecamer
    Shantenu Jha
    Centre for Computational Science, University College London, London WC1H 0AJ, United Kingdom
    J Comput Chem 26:1617-27. 2005
    ..This sets the stage for reliable large-scale simulations of nucleic acids using NAMD...
  2. ncbi request reprint Grid-based steered thermodynamic integration accelerates the calculation of binding free energies
    Philip W Fowler
    Centre for Computational Science, Department of Chemistry, University College London, Christopher Ingold Laboratories, UK
    Philos Transact A Math Phys Eng Sci 363:1999-2015. 2005
    ..Initial results for the Src SH2 system are presented and compared to a reported experimental value. Finally, we discuss the significance of our approach...
  3. ncbi request reprint Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force
    Hugh S C Martin
    Department of Chemistry, Centre for Computational Science, UCL, 20 Gordon Street, London, United Kingdom
    J Comput Chem 35:692-702. 2014
    ..We find that the ABF method produces results that are closer to experimental measurements than those from cv-SMD, whereas the net errors are smaller for the same computational cost...