Author of the publication

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
EndNote
APA
Chicago
DIN 1505
Harvard
MSOffice XML

Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

S. Riniker, C. Christ, N. Hansen, A. Mark, P. Nair, and W. van Gunsteren. The Journal of Chemical Physics, 135 (2): 024105 (July 2011)
DOI: 10.1063/1.3604534

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

Martin Markert University of Stuttgart

Einfluss von RC-Gesteinskörnung auf das Druckkriechen eines hochfesten BetonsM. Markert, and H. Garrecht. ce/papers, 6 (6): 984-990 (2023)

Mark Burkhardt University of Stuttgart

E. Garrelts

Dr. Mark Hamilton University of Stuttgart

E. Zafeiriou

Other publications of authors with the same name

Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes.A. Malde, and A. Mark. Journal of Computer-Aided Molecular Design, 25 (1): 1-12 (2011)A new force field for simulating phosphatidylcholine bilayers.D. Poger, W. van Gunsteren, and A. Mark. Journal of Computational Chemistry, 31 (6): 1117-1125 (2010)Calculation of the free energy of solvation for neutral analogs of amino acid side chains.A. Villa, and A. Mark. Journal of Computational Chemistry, 23 (5): 548-553 (2002)Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin.A. Villa, R. Zangi, G. Pieffet, and A. Mark. Journal of Computer-Aided Molecular Design, 17 (10): 673-686 (2003)An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes.P. Gerber, A. Mark, and W. van Gunsteren. Journal of Computer-Aided Molecular Design, 7 (3): 305-323 (1993)Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling Techniques.N. Subramanian, K. Condic-Jurkic, A. Mark, and M. O'Mara. Journal of Chemical Information and Modeling, 55 (6): 1202-1217 (2015)Combination of Ambiguous and Unambiguous Data in the Restraint-driven Docking of Flexible Peptides with HADDOCK: The Binding of the Spider Toxin PcTx1 to the Acid Sensing Ion Channel (ASIC) 1a.E. Deplazes, J. Davies, A. Bonvin, G. King, and A. Mark. Journal of Chemical Information and Modeling, 56 (1): 127-138 (2016)Charge Group Partitioning in Biomolecular Simulation.S. Canzar, M. El-Kebir, R. Pool, K. Elbassioni, A. Mark, D. Geerke, L. Stougie, and G. Klau. Journal of Computational Biology, 20 (3): 188-198 (2013)A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6.C. Oostenbrink, A. Villa, A. Mark, and W. van Gunsteren. Journal of Computational Chemistry, 25 (13): 1656-1676 (2004)Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach.M. Engler, B. Caron, L. Veen, D. Geerke, A. Mark, and G. Klau. Algorithms for Molecular Biology, 14 (1): 1:1-1:10 (2019)

PUMA

Disambiguation of "Mark, Alan E."