Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect QM/MM Free Energy Simulations (English)
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- New search for: Sun, Zhaoxi
- Further information on Sun, Zhaoxi:
- https://orcid.org/0000-0001-8311-7797
- New search for: He, Qiaole
- New search for: Sun, Zhaoxi
- Further information on Sun, Zhaoxi:
- https://orcid.org/0000-0001-8311-7797
- New search for: He, Qiaole
2021
- Preprint / Electronic Resource
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Title:Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect QM/MM Free Energy Simulations
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Contributors:Sun, Zhaoxi ( author ) / He, Qiaole ( author )
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Publisher:
- New search for: ChemRxiv
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Publication date:2021-01-01
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DOI:
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Type of media:Preprint
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Type of material:Electronic Resource
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Language:English
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Keywords: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
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