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Journal of Biomolecular NMR|December 16, 2019
Enhancing NMR derived ensembles with kinetics on multiple timescalesColin A Smith, Adam Mazur, Ashok K Rout, et al.Journal of Chemical Information and Modeling|June 30, 2025
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy AccuracySudarshan Behera, David F Hahn, Carter J Wilson, et al.Journal of Molecular Biology|February 12, 2014
Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common featuresDirk Matthes, Venita Daebel, Karsten Meyenberg, et al.Molecular Informatics|September 2, 2021
ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?Stevan Aleksić, Daniel Seeliger, J B BrownJournal of Computer-Aided Molecular Design|September 28, 2015
The impact of data integrity on decision making in early lead discoveryBernd Beck, Daniel Seeliger, Jan M KrieglPhysical Review Letters|May 23, 2006
Mobility of a one-dimensional confined file of water molecules as a function of file lengthSapar M Saparov, Jochen R Pfeifer, Loay Al-Momani, et al.Biochemistry|September 26, 2013
How the dynamics of the metal-binding loop region controls the acid transition in cupredoxinsLicia Paltrinieri, Marco Borsari, Gianantonio Battistuzzi, et al.Journal of Computational Chemistry|April 4, 2007
Speeding up parallel GROMACS on high-latency networksCarsten Kutzner, David van der Spoel, Martin Fechner, et al.Nature Methods|November 8, 2016
CHARMM36m: an improved force field for folded and intrinsically disordered proteinsJing Huang, Sarah Rauscher, Grzegorz Nawrocki, et al.Structure (London, England : 1993)|November 21, 2015
H95 Is a pH-Dependent Gate in Aquaporin 4Shreyas Kaptan, Mette Assentoft, Hans Peter Schneider, et al.Pageof 22