Alan E Mark

发表

Probing the Pharmacological Binding Sites of P-Glycoprotein Using Umbrella Sampling Simulations

Nandhitha Subramanian, Alexandra Schumann-Gillett, Alan E Mark, 2018, J. Chem. Inf. Model..

Effect of Binding on Enantioselectivity of Epoxide Hydrolase

Mikael Bodén, Julian Zaugg, Alan E Mark, 2018, J. Chem. Inf. Model..

Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible.

Alan E Mark, Laura K McKemmish, Laura K. McKemmish, 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

Wilfred van Gunsteren: 35 Years of Biomolecular Simulation.

Alan E Mark, Philippe H Hünenberger, Herman J C Berendsen, 2012, Journal of chemical theory and computation.

Alternative mechanisms for the interaction of the cell-penetrating peptides penetratin and the TAT peptide with lipid bilayers.

Alan E Mark, Siewert-Jan Marrink, A. Mark, 2009, Biophysical journal.

Molecular dynamics study of the folding of hydrophobin SC3 at a hydrophilic/hydrophobic interface.

Ronen Zangi, Alan E Mark, A. Mark, 2002, Biophysical journal.

Missing fragments: detecting cooperative binding in fragment-based drug design.

Alan E Mark, Alpeshkumar K Malde, Pramod C. Nair, 2012, ACS medicinal chemistry letters.

Relative stability of protein structures determined by X‐ray crystallography or NMR spectroscopy: A molecular dynamics simulation study

Alan E Mark, Hao Fan, Hao Fan, 2003, Proteins.

Turning the growth hormone receptor on: Evidence that hormone binding induces subunit rotation

Alan E Mark, David Poger, A. Mark, 2010, Proteins.

Lipid Bilayers: The Effect of Force Field on Ordering and Dynamics.

Alan E Mark, David Poger, A. Mark, 2012, Journal of chemical theory and computation.

Simulation of gel phase formation and melting in lipid bilayers using a coarse grained model.

Siewert J Marrink, Alan E Mark, A. Mark, 2005, Chemistry and physics of lipids.

Molecular simulation as an aid to experimentalists.

Wilfred F van Gunsteren, Alan E Mark, Jozica Dolenc, 2008, Current opinion in structural biology.

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

Wilfred F van Gunsteren, Sereina Riniker, Alan E Mark, 2011, The Journal of chemical physics.

On the characterization of host-guest complexes: surface tension, calorimetry, and molecular dynamics of cyclodextrins with a non-ionic surfactant.

Miguel Costas, Alessandra Villa, Alan E Mark, 2007, The journal of physical chemistry. B.

Mimicking the action of GroEL in molecular dynamics simulations: Application to the refinement of protein structures

Alan E Mark, Hao Fan, Hao Fan, 2006, Protein science : a publication of the Protein Society.

The mechanism of vesicle fusion as revealed by molecular dynamics simulations.

Siewert J Marrink, Alan E Mark, A. Mark, 2003, Journal of the American Chemical Society.

Mimicking the action of folding chaperones in molecular dynamics simulations: Application to the refinement of homology‐based protein structures

Alan E Mark, Hao Fan, Hao Fan, 2004, Protein science : a publication of the Protein Society.

Signal transduction in the photoactive yellow protein. II. Proton transfer initiates conformational changes

Gerrit Groenhof, Alan E Mark, Marc F Lensink, 2002, Proteins.

How sensitive are nanosecond molecular dynamics simulations of proteins to changes in the force field?

Alessandra Villa, Alan E Mark, Tsjerk Wassenaar, 2007, The journal of physical chemistry. B.

A molecular dynamics study of the formation, stability, and oligomerization state of two designed coiled coils: possibilities and limitations.

Alessandra Villa, Alan E Mark, Beate Koksch, 2005, Biophysical journal.

Entropy calculations on the molten globule state of a protein: Side‐chain entropies of α‐lactalbumin

Wilfred F van Gunsteren, Alan E Mark, Lorna J. Smith, 2002, Proteins.

Molecular dynamics simulations of hydrophilic pores in lipid bilayers.

Siewert J Marrink, Alan E Mark, A. Mark, 2004, Biophysical journal.

Activating the Prolactin Receptor: Effect of the Ligand on the Conformation of the Extracellular Domain.

Alan E Mark, David Poger, A. Mark, 2010, Journal of chemical theory and computation.

Ion transport across transmembrane pores.

Alan E Mark, Siewert-Jan Marrink, A. Mark, 2007, Biophysical journal.

Monolayer ice.

Ronen Zangi, Alan E Mark, A. Mark, 2003, Physical review letters.

Simulation studies of pore and domain formation in a phospholipid monolayer.

Alan E Mark, Mischa Bonn, Volker Knecht, 2005, The Journal of chemical physics.

On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment.

Alan E Mark, David Poger, A. Mark, 2010, Journal of chemical theory and computation.

Understanding binding affinity: a combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified benzamidinium chloride inhibitors to trypsin.

Reinskje Talhout, Alessandra Villa, Alan E Mark, 2003, Journal of the American Chemical Society.

Antimicrobial peptides in action.

Siewert J Marrink, Alan E Mark, A. Mark, 2006, Journal of the American Chemical Society.

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane.

Bertrand Caron, Alan E Mark, Alpeshkumar K Malde, 2018, Journal of chemical theory and computation.

Comparative study of generalized Born models: protein dynamics.

Barry Honig, Alan E Mark, Hao Fan, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Histidine protonation and the activation of viral fusion proteins.

Bostjan Kobe, Alan E Mark, Ragothaman Yennamalli, 2008, Biochemical Society transactions.

Inclusion of ionization states of ligands in affinity calculations

Gerrit Groenhof, Alessandra Villa, Alan E Mark, 2009, Proteins.

The Role of histidine residues in low-pH-mediated viral membrane fusion.

Bostjan Kobe, Alan E Mark, Thorsten Kampmann, 2006, Structure.

A comparison of methods for calculating NMR cross-relaxation rates (NOESY and ROESY intensities) in small peptides

Wilfred F van Gunsteren, Christine Peter, Alan E Mark, 2002, Journal of biomolecular NMR.

Molecular dynamics simulations of the interactions of DMSO with DPPC and DOPC phospholipid membranes.

Zak E Hughes, Alan E Mark, Ricardo L Mancera, 2012, The journal of physical chemistry. B.

Using Theory to Reconcile Experiment: The Structural and Thermodynamic Basis of Ligand Recognition by Phenylethanolamine N-Methyltransferase (PNMT).

Alan E Mark, Alpeshkumar K Malde, Pramod C. Nair, 2011, Journal of chemical theory and computation.

Molecular dynamics simulation of the spontaneous formation of a small DPPC vesicle in water in atomistic detail.

Siewert J Marrink, Alan E Mark, Alex H de Vries, 2004, Journal of the American Chemical Society.

Molecular structure of the lecithin ripple phase.

Siewert J Marrink, Alan E Mark, Alex H de Vries, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein.

Gerrit Groenhof, Berk Hess, Massimo Olivucci, 2004, Journal of the American Chemical Society.

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.

Haruki Nakamura, Evan Bolton, Zukang Feng, 2016, Structure.

Toroidal pores formed by antimicrobial peptides show significant disorder.

Durba Sengupta, Alan E Mark, Siewert-Jan Marrink, 2008, Biochimica et biophysica acta.

Binding and enantiomeric selectivity of threonyl-tRNA synthetase.

Alan E Mark, Alpeshkumar K Malde, A. Mark, 2009, Journal of the American Chemical Society.

Calculation of the Redox Potential of the Protein Azurin and Some Mutants

Wilfred F van Gunsteren, Chris Oostenbrink, Marcel Swart, 2005, Chembiochem : a European journal of chemical biology.

Simulation of pore formation in lipid bilayers by mechanical stress and electric fields.

Alan E Mark, D Peter Tieleman, Siewert-Jan Marrink, 2003, Journal of the American Chemical Society.