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physics.chem-ph2022★ 10 cited
Explicit models of motions to understand protein side-chain dynamics
Nicolas Bolik-Coulon, Olivier Languin-Cattoën, Diego Carnevale +5
Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forg…
physics.chem-ph2008
Dissecting the hydrogen bond: a Quantum Monte Carlo approach
Fabio Sterpone, Leonardo Spanu, Luca Ferraro +2
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation a…