3 papers
physics.chem-ph2018
Relaxation Augmented Free Energy Perturbation
Ying-Chih Chiang, Livia B. Pártay, Guanglian Li +4
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreve…
physics.chem-ph2018
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
Frank Otto, Ying-Chih Chiang, Daniel Peláez
Quantum molecular dynamics simulations with MCTDH or ML-MCTDH perform best if the potential energy surface (PES) has a sum-of-products (SOP) or multi-layer operator (MLOp) structur…
physics.chem-ph2017
Multi-Layer Free Energy Perturbation
Ying-Chih Chiang, Frank Otto
Free energy perturbation (FEP) is frequently used to evaluate the free energy change of a biological process, e.g. the drug binding free energy or the ligand solvation free energy.…