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Molecular Informatics|October 20, 2022
Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock VinaRupesh Agarwal, Jeremy C SmithBiophysical Journal|May 13, 2008
REACH coarse-grained biomolecular simulation: transferability between different protein structural classesKei Moritsugu, Jeremy C SmithThe Journal of Physical Chemistry. B|July 21, 2006
Can proteins and crystals self-catalyze methyl rotations?Jerome Baudry, Jeremy C SmithThe Journal of Physical Chemistry. B|July 21, 2006
Langevin model of the temperature and hydration dependence of protein vibrational dynamicsKei Moritsugu, Jeremy C SmithBiophysical Journal|August 19, 2007
Coarse-grained biomolecular simulation with REACH: realistic extension algorithm via covariance HessianKei Moritsugu, Jeremy C SmithThe Journal of Physical Chemistry. B|March 10, 2012
Reconstruction of protein side-chain conformational free energy surfaces from NMR-derived methyl axis order parametersMarimuthu Krishnan, Jeremy C SmithPhysical Review Letters|December 31, 2005
Correlated dynamics determining x-ray diffuse scattering from a crystalline protein revealed by molecular dynamics simulationLars Meinhold, Jeremy C SmithProceedings of the National Academy of Sciences of the United States of America|April 18, 2002
Is the first hydration shell of lysozyme of higher density than bulk water?Franci Merzel, Jeremy C SmithJournal of Chemical Information and Modeling|November 29, 2005
High-density hydration layer of lysozymes: molecular dynamics decomposition of solution scattering dataFranci Merzel, Jeremy C SmithJournal of the American Chemical Society|July 23, 2009
Response of small-scale, methyl rotors to protein-ligand association: a simulation analysis of calmodulin-peptide bindingMarimuthu Krishnan, Jeremy C SmithPageof 48