An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

समान संसाधन

• Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method
  द्वारा: König, Gerhard, और अन्य
  प्रकाशित: (2015)
• An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
  द्वारा: Huang, Jing, और अन्य
  प्रकाशित: (2017)
• A Comparison of Methods to Reweight from Classical Molecular Simulations to QM/MM Potentials
  द्वारा: Dybeck, Eric C., और अन्य
  प्रकाशित: (2016)
• Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4
  द्वारा: König, Gerhard, और अन्य
  प्रकाशित: (2014)
• A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
  द्वारा: König, Gerhard, और अन्य
  प्रकाशित: (2018)