Charge-neutral constant pH molecular dynamics simulations using a parsimonious proton buffer S Donnini, RT Ullmann, G Groenhof, H Grubmüller Journal of chemical theory and computation 12 (3), 1040-1051, 2016 | 48 | 2016 |
GMCT: A Monte Carlo simulation package for macromolecular receptors RT Ullmann, GM Ullmann Journal of computational chemistry 33 (8), 887-900, 2012 | 45 | 2012 |
Thermodynamics of transport through the ammonium transporter Amt-1 investigated with free energy calculations RT Ullmann, SLA Andrade, GM Ullmann The Journal of Physical Chemistry B 116 (32), 9690-9703, 2012 | 33 | 2012 |
Simulation of the electron transfer between the tetraheme subunit and the special pair of the photosynthetic reaction center using a microstate description T Becker, RT Ullmann, GM Ullmann The Journal of Physical Chemistry B 111 (11), 2957-2968, 2007 | 24 | 2007 |
Coupling of protonation, reduction, and conformational change in azurin from Pseudomonas aeruginosa investigated with free energy measures of cooperativity RT Ullmann, GM Ullmann The Journal of Physical Chemistry B 115 (34), 10346-10359, 2011 | 18 | 2011 |
A generalized free energy perturbation theory accounting for end states with differing configuration space volume RT Ullmann, GM Ullmann The Journal of Physical Chemistry B 115 (3), 507-521, 2011 | 8 | 2011 |
Monte Carlo Simulation Methods for Studying the Thermodynamics of Ligand Binding & Transfer Processes in Biomolecules RT Ullmann | | 2012 |