Concepedia

Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies

Jordi Juárez‐Jiménez, Eduarda Mendes, Carles Galdeano, Carla P. Martins, Daniel Silva, José Marco‐Contelles, María do Carmo Carreiras, F. Javier Luque, Rona R. Ramsay

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics · 2013 · 18 citations · 50 references

DOI

Concepts

References

50

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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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

, , +17

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

, , +12

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell et al. · The Journal of Physical Chemistry · 1993 · 8.1K citations

, , +11

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Viktor Horn̆ák, Robert Abel, Asim Okur et al. · Proteins Structure Function and Bioinformatics · 2006 · 7.1K citations · Full text

, , +17