Auflistung Nach Schlagwort "WATER CONDUCTION"
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Bayesian uncertainty quantification and propagation in molecular dynamics simulations: A high performance computing framework
(2012)We present a Bayesian probabilistic framework for quantifying and propagating the uncertainties in the parameters of force fields employed in molecular dynamics (MD) simulations. We propose a highly parallel implementation ... -
Data Driven, Predictive Molecular Dynamics for Nanoscale Flow Simulations under Uncertainty
(2013)For over five decades, molecular dynamics (MD) simulations have helped to elucidate critical mechanisms in a broad range of physiological systems and technological innovations. MD simulations are synergetic with experiments, ...