Rodriguez-Granillo, Agustina

Lysine-60 in copper chaperone atox1 plays an essential role in adduct formation with a target Wilson disease domain.

Hussain, F., Rodriguez-Granillo, A., & Wittung-Stafshede, P. (2009) · Journal of the American Chemical Society

Trace Elements in HealthProtein Structure and Dynamics

Cited by 47

Structure and dynamics of Cu(I) binding in copper chaperones Atox1 and CopZ: a computer simulation study.

Rodriguez-Granillo, A., & Wittung-Stafshede, P. (2008) · The Journal of Physical Chemistry B

Protein Structure and DynamicsTrace Elements in Health

Cited by 39

Quantum-mechanics methodologies in drug discovery: applications of docking and scoring in lead optimization.

Crespo, A., Rodriguez-Granillo, A., & Lim, V. T. (2017) · Current Topics in Medicinal Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 34

Accurate prediction of protein thermodynamic stability changes upon residue mutation using free energy perturbation

Scarabelli, G., Oloo, E. O., Maier, J. K. X., & Rodriguez-Granillo, A. (2022) · Journal of Molecular Biology

Protein Structure and Dynamicsthermodynamics and calorimetric analyses

Cited by 33

Conformational dynamics of metal-binding domains in Wilson disease protein: molecular insights into selective copper transfer.

Rodriguez-Granillo, A., Crespo, A., & Wittung-Stafshede, P. (2009) · Biochemistry

Protein Structure and DynamicsTrace Elements in Health

Cited by 32