A multiscale approach for computing gated ligand binding from molecular dynamics and Brownian dynamics simulations
S. K. Sadiq, A. Muniz Chicharro, P. Friedrich, R. C. Wade
The paper develops a multiscale method to compute gated ligand binding using molecular dynamics and Brownian dynamics simulations, applied to HIV-1 protease to quantify conformational gating effects on drug binding kinetics.
bioRxiv · Jun 22, 2021Biophysics