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physics.chem-ph2016
Exploring the properties of valence electron based potential functions for the nonbonded interactions in atomistic force fields
Nuria Plattner
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Th…
physics.chem-ph2013★ 178 cited
Projected and Hidden Markov Models for calculating kinetics and metastable states of complex molecules
Frank Noe, Hao Wu, Jan-Hendrik Prinz +1
Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental…