Concepedia

John Marelius

JM

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Publications

9

Citations

1.1K

H-Index

9

Active since

1998

Affiliations

Uppsala University(Current)

John Marelius is an author at Uppsala University specializing in medicinal chemistry, ligand binding, and pharmacy.

Publications per year

1998–2006

9

Publications

9

Ligand binding affinity prediction by linear interaction energy methods

Tomas Hansson, John Marelius, Johan Åqvist · Journal of Computer-Aided Molecular Design · 1998 · 461 citations

Pharmacy, Chemistry, Medicinal Chemistry +13

Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems

John Marelius, Karin Kolmodin, Isabella Feierberg et al. · Journal of Molecular Graphics and Modelling · 1998 · 327 citations

Natural Sciences, Chemistry, Physics +14

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

Eva Stjernschantz, John Marelius, Carmen Medina et al. · Journal of Chemical Information and Modeling · 2006 · 64 citations

Pharmacy, Chemistry, Medicinal Chemistry +17

Calculation of ligand binding free energies from molecular dynamics simulations

John Marelius, Tony Hansson, Johan �Qvist · International Journal of Quantum Chemistry · 1998 · 62 citations

Natural Sciences, Biophysics, Chemistry +17

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

John Marelius, Malin Graffner-Nordberg, Tomas Hansson et al. · Journal of Computer-Aided Molecular Design · 1998 · 60 citations

Pharmacy, Medicinal Chemistry, Pharmacology +12

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