Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

समान संसाधन

• Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site
  द्वारा: Dolenc, Jožica, और अन्य
  प्रकाशित: (2005)
• Simulation of Reversible Protein–Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance Restraints
  द्वारा: Perthold, Jan Walther, और अन्य
  प्रकाशित: (2017)
• Free energies of ligand binding for structurally diverse compounds
  द्वारा: Oostenbrink, Chris, और अन्य
  प्रकाशित: (2005)
• CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations
  द्वारा: Kim, Seonghoon, और अन्य
  प्रकाशित: (2020)
• Calculation of absolute protein–ligand binding free energy from computer simulations
  द्वारा: Woo, Hyung-June, और अन्य
  प्रकाशित: (2005)