Concepedia

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors

Lorenzo Cianni, G. Sartori, Fabiana Rosini, Daniela De Vita, Gabriel Natan Pires, Bianca Rebelo Lopes, Andrei Leitão, Antonio C. B. Burtoloso, Carlos A. Montanari

Bioorganic Chemistry · 2018 · 30 citations · 15 references

DOI

Concepts

References

15

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

, , +17

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

Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al. · Journal of the American Chemical Society · 1993 · 1.4K citations

, , +14

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

François‐Yves Dupradeau, Adrien Pigache, Thomas Zaffran et al. · Physical Chemistry Chemical Physics · 2010 · 886 citations

, , +17