Robosample: A rigid-body molecular simulation program based on robot mechanics.

Journal: Biochimica et biophysica acta. General subjects
Published Date: Apr 13, 2020

Abstract

BACKGROUND: Compared with all-atom molecular dynamics (MD), constrained MD methods allow for larger time steps, potentially reducing computational cost. For this reason, there has been continued interest in improving constrained MD algorithms to increase configuration space sampling in molecular simulations.

Authors

  • Laurentiu Spiridon
    Department of Bioinformatics and Structural Biochemistry, Institute of Biochemistry of the Romanian Academy, Splaiul Independentei 296, Bucharest 060031, Romania. Electronic address: spiridon.laurentiu@biochim.ro.
  • Teodor Asvadur Şulea
    Department of Bioinformatics and Structural Biochemistry, Institute of Biochemistry of the Romanian Academy, Splaiul Independentei 296, Bucharest 060031, Romania.
  • David D L Minh
    Department of Chemistry, Illinois Institute of Technology, Chicago, IL 60616, USA. Electronic address: dminh@iit.edu.
  • Andrei-Jose Petrescu
    Department of Bioinformatics and Structural Biochemistry, Institute of Biochemistry of the Romanian Academy, Splaiul Independentei 296, Bucharest 060031, Romania. Electronic address: andrei.petrescu@biochim.ro.

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