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Journal of Computational Chemistry|October 15, 2009
A new force field for simulating phosphatidylcholine bilayersDavid Poger, Wilfred F Van Gunsteren, Alan E Mark
The Journal of Physical Chemistry. B|June 3, 2008
Application of mean field boundary potentials in simulations of lipid vesiclesH Jelger Risselada, Alan E Mark, Siewert J Marrink
Biophysical Journal|March 4, 2017
Do All X-ray Structures of Protein-Ligand Complexes Represent Functional States? EPOR, a Case StudyMichael S P Corbett, Alan E Mark, David Poger
FEBS Letters|August 5, 2016
Revisiting the scissor-like mechanism of activation for the erythropoietin receptorMichael S P Corbett, David Poger, Alan E Mark
Journal of Chemical Theory and Computation|November 27, 2015
Using Theory to Reconcile Experiment: The Structural and Thermodynamic Basis of Ligand Recognition by Phenylethanolamine N-Methyltransferase (PNMT)Pramod C Nair, Alpeshkumar K Malde, Alan E Mark
The Journal of Physical Chemistry. B|January 22, 2009
Factors that affect the degree of twist in beta-sheet structures: a molecular dynamics simulation study of a cross-beta filament of the GNNQQNY peptideXavier Periole, Aldo Rampioni, Michele Vendruscolo, et al.
Proceedings of the National Academy of Sciences of the United States of America|August 28, 2002
Mechanism by which 2,2,2-trifluoroethanol/water mixtures stabilize secondary-structure formation in peptides: a molecular dynamics studyDanilo Roccatano, Giorgio Colombo, Marco Fioroni, et al.
Current Opinion in Structural Biology|February 19, 2008
Molecular simulation as an aid to experimentalistsWilfred F van Gunsteren, Jozica Dolenc, Alan E Mark
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