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Disambiguation of "Mark, Alan E."

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PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies.

, , , , , , , and . J. Chem. Inf. Model., 63 (1): 2-8 (2023)

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Mark Alan Epstein

Mark E Villiger

Mark E Secan

Mark E Biddle

Safwat Alani

 

Other publications of authors with the same name

A new force field for simulating phosphatidylcholine bilayers., , and . J. Comput. Chem., 31 (6): 1117-1125 (2010)Calculation of the free energy of solvation for neutral analogs of amino acid side chains., and . J. Comput. Chem., 23 (5): 548-553 (2002)An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes., , and . J. Comput. Aided Mol. Des., 7 (3): 305-323 (1993)Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin., , , and . J. Comput. Aided Mol. Des., 17 (10): 673-686 (2003)Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling Techniques., , , and . J. Chem. Inf. Model., 55 (6): 1202-1217 (2015)Decomposition of the Free Energy of a System in Terms of Specific Interactions: Implications for Theoretical and Experimental Studies, and . Journal of Molecular Biology, 240 (2): 167 - 176 (1994)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., , , , and . Journal of Chemical Information and Modeling, 56 (1): 127-138 (2016)Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes., and . J. Comput. Aided Mol. Des., 25 (1): 1-12 (2011)Basic ingredients of free energy calculations: A review., , and . J. Comput. Chem., 31 (8): 1569-1582 (2010)Parametrization of aliphatic CHn united atoms of GROMOS96 force field., , and . J. Comput. Chem., 19 (5): 535-547 (1998)