Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect QM/MM Free Energy Simulations (Englisch)
Freier Zugriff
- Neue Suche nach: Sun, Zhaoxi
- Weitere Informationen zu Sun, Zhaoxi:
- https://orcid.org/0000-0001-8311-7797
- Neue Suche nach: He, Qiaole
- Neue Suche nach: Sun, Zhaoxi
- Weitere Informationen zu Sun, Zhaoxi:
- https://orcid.org/0000-0001-8311-7797
- Neue Suche nach: He, Qiaole
2021
- Preprint / Elektronische Ressource
-
Titel:Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect QM/MM Free Energy Simulations
-
Beteiligte:Sun, Zhaoxi ( Autor:in ) / He, Qiaole ( Autor:in )
-
Verlag:
- Neue Suche nach: ChemRxiv
-
Erscheinungsdatum:01.01.2021
-
DOI:
-
Medientyp:Preprint
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:Conformatinoal Change , Statistical Uncertainty , Jarzynski Theorem , Gaussian Approximation , Initial Seed , MNDO , Unidirectional Pulling , Convergence , Slow Growth , Enhanced Sampling Simulation , Free Energy Simulation , Fast Growth , Pulling Speed , Adaptive Steered Molecular Dynamics , Indirect QM/MM Free Energy Simulation , PM6 , Mean Absolute Error (MAE) , Hamiltonian Variation , Free Energy Perturbation , Alchemical Transformation , Ordinary Average , Multi-scale Treatment , Dihedral Flipping , Statistical Inefficiency , Autocorrelation , Gaussian Approximated Exponential Average , Multi-dimensional Nonequilibrium Free Energy Simulation , Semi-empirical Quantum Calculations , Upper Bound , RM1 , ab initio Quantum Calculations , Sample Size , Stratification , AM1 , Theory - Computational , Computational Cost , Statistical Mechanics , Thermodynamics (Physical Chem.) , Steered Molecular Dynamics , Selection Criterion , Nonequilibrium Pulling , Exponential Average , Chemoinformatics - Computational Chemistry , Computational Chemistry and Modeling , Alchemical Free Energy Calculation , Quantum Mechanics , Configurational Sampling , HF
-
Datenquelle: