125 citations · 296 across the 3 of their papers we have counts for
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q-bio.QM2020★ 66 cited
Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from tauRAMD simulations
Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
The protein-ligand residence time, tau, influences molecular function in biological networks and has been recognized as an important determinant of drug efficacy. To predict tau, c…
q-bio.QM2020★ 105 cited
Recent progress in molecular simulation methods for drug binding kinetics
Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters.…