Concepedia

Computational methods for adsorption study in wastewater treatment

Alhadji Malloum, Kayode Adesina Adegoke, Joshua O. Ighalo, Jeanet Conradie, Chinemerem Ruth Ohoro, James F. Amaku, Kabir O. Oyedotun, Nobanathi Wendy Maxakato, Kovo G. Akpomie, Emmanuel Sunday Okeke,

Journal of Molecular Liquids · 2023 · 39 citations · 148 references

DOI

Concepts

References

148

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 11.1K citations

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CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields

Kenno Vanommeslaeghe, Elizabeth Hatcher, Chitrangada Acharya et al. · Journal of Computational Chemistry · 2009 · 7.5K citations · Full text

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The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations

‪Siewert J. Marrink, Herre Jelger Risselada, S. Yefimov et al. · The Journal of Physical Chemistry B · 2007 · 5.7K citations · Full text

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CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

Jing Huang, Alexander D. MacKerell · Journal of Computational Chemistry · 2013 · 4.5K citations · Full text

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