Direct prediction of residual dipolar couplings of small molecules in a stretched gel by stochastic molecular dynamics simulations

von Frank, Andreas O
Veröffentlicht in: Magnetic resonance in chemistry : MRC (2015)

Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations

von Shaytan, Alexey K
Veröffentlicht in: Journal of computational chemistry (2010)