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Journal of Computational Chemistry|July 21, 2004
A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6Chris Oostenbrink, Alessandra Villa, Alan E Mark, et al.Journal of Computer-Aided Molecular Design|January 31, 2014
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpiesKatarzyna B Koziara, Martin Stroet, Alpeshkumar K Malde, et al.Journal of Chemical Information and Modeling|May 5, 2015
Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling TechniquesNandhitha Subramanian, Karmen Condic-Jurkic, Alan E Mark, et al.European Biophysics Journal : EBJ|June 17, 2017
A potential new, stable state of the E-cadherin strand-swapped dimer in solutionAlexandra Schumann-Gillett, Alan E Mark, Evelyne Deplazes, et al.Plos One|January 26, 2018
The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environmentKarmen Condic-Jurkic, Nandhitha Subramanian, Alan E Mark, et al.ACS Applied Materials & Interfaces|August 29, 2018
Morphology of a Bulk Heterojunction Photovoltaic Cell with Low Donor ConcentrationThomas Lee, Audrey Sanzogni, Ningxin Zhangzhou, et al.Journal of the American Chemical Society|August 28, 2003
Understanding binding affinity: a combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified benzamidinium chloride inhibitors to trypsinReinskje Talhout, Alessandra Villa, Alan E Mark, et al.Biophysical Journal|June 25, 2002
Molecular dynamics study of the folding of hydrophobin SC3 at a hydrophilic/hydrophobic interfaceRonen Zangi, Marcel L de Vocht, George T Robillard, et al.Proteins|July 12, 2002
Signal transduction in the photoactive yellow protein. II. Proton transfer initiates conformational changesGerrit Groenhof, Marc F Lensink, Herman J C Berendsen, et al.The Journal of Chemical Physics|January 11, 2005
Simulation studies of pore and domain formation in a phospholipid monolayerVolker Knecht, Michiel Müller, Mischa Bonn, et al.Pageof 83