Concepedia

Elucidation of the interaction between human serum albumin (HSA) and 3,4-methylenedioxyde-6-iodo-benzaldehyde-thiosemicarbazone, a potential drug for Leishmania amazonensis: Multiple spectroscopic and dynamics simulation approach

Otávio Augusto Chaves, Tácio Vinício Amorim Fernandes, Jorge Luiz R. de Melos, José Carlos Netto‐Ferreira, Aurea Echevarrı́a

Journal of Molecular Liquids · 2020 · 31 citations · 48 references

DOI

Concepts

References

48

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K 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

, , +17