Concepedia

Oncogenic KRAS G12C: Kinetic and redox characterization of covalent inhibition

Minh V. Huynh, Derek Parsonage, Tom E. Forshaw, Venkat R. Chirasani, G. Aaron Hobbs, Hanzhi Wu, Jingyun Lee, Cristina M. Furdui, Leslie B. Poole, Sharon L. Campbell

Journal of Biological Chemistry · 2022 · 16 citations · 38 references

DOIFull text

Open access

Concepts

Abstract

drug discovery efforts, and identify the occurrence of G12C oxidation with currently unknown biological ramifications.

References

38

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

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Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

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Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

, , +17

LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

, , +14

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

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