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Title
Universal
QM
/
MM
approaches for general nanoscale applications
Authors
Keywords
-
Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2023-02-01
DOI
10.1002/wcms.1656
References
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- Enhanced sampling techniques in biomolecular simulations
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- A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations
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- Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations
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- Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
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- Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding
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- Practical Aspects of Free-Energy Calculations: A Review
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- Extension of the Universal Force Field to Metal–Organic Frameworks
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- Building Force Fields: An Automatic, Systematic, and Reproducible Approach
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- Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations
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- (2012) Christopher N. Rowley et al. Journal of Chemical Theory and Computation
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