John Marelius

Are Automated Molecular Dynamics Simulations and Binding Free Energy Calculations Realistic Tools in Lead Optimization? An Evaluation of the Linear Interaction Energy (LIE) Method

Chris Oostenbrink, Nico P. E. Vermeulen, Eva Stjernschantz, 2006, J. Chem. Inf. Model..

Computation of affinity and selectivity: Binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases

Johan Åqvist, Tomas Hansson, John Marelius, 1998, J. Comput. Aided Mol. Des..

Ligand binding affinity prediction by linear interaction energy methods

Johan Åqvist, Tomas Hansson, John Marelius, 1998, J. Comput. Aided Mol. Des..

Calculation of Ligand Binding Free Energies from Molecular Dynamics Simulations

John Marelius, Johan Åqvist, J. Åqvist, 1998 .