Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

por Henriksen, Niel M., Gilson, Michael K.
Publicado 2017

Identification of anti-pathogenic activity among in silico predicted small-molecule inhibitors of Pseudomonas aeruginosa LasR or nitric oxide reductase (NOR)

por Gajera, Gemini, Henriksen, Niel, Cox, Bryan, Kothari, Vijay
Publicado 2023

Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics

por Henriksen, Niel M., Fenley, Andrew T., Gilson, Michael K.
Publicado 2015

Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain

por Heinzelmann, Germano, Henriksen, Niel M., Gilson, Michael K.
Publicado 2017

Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure

por Henriksen, Niel M., Davis, Darrell R., Cheatham III, Thomas E.
Publicado 2012

Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril–Guest Binding Enthalpies

por Fenley, Andrew T., Henriksen, Niel M., Muddana, Hari S., Gilson, Michael K.
Publicado 2014

Structural and Energetic Analysis of 2-Aminobenzimidazole Inhibitors in Complex with the Hepatitis C Virus IRES RNA Using Molecular Dynamics Simulations

por Henriksen, Niel M., Hayatshahi, Hamed S., Davis, Darrell R., Cheatham, Thomas E.
Publicado 2014

Highly sampled tetranucleotide and tetraloop motifs enable evaluation of common RNA force fields

por Bergonzo, Christina, Henriksen, Niel M., Roe, Daniel R., Cheatham, Thomas E.
Publicado 2015

Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide

por Bergonzo, Christina, Henriksen, Niel M., Roe, Daniel R., Swails, Jason M., Roitberg, Adrian E., Cheatham, Thomas E.
Publicado 2013

Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin

por Callmann, Cassandra E., LeGuyader, Clare L. M., Burton, Spencer T., Thompson, Matthew P., Hennis, Robert, Barback, Christopher, Henriksen, Niel M., Chan, Warren C., Jaremko, Matt J., Yang, Jin, Garcia, Arnold, Burkart, Michael D., Gilson, Michael K., Momper, Jeremiah D., Bertin, Paul A., Gianneschi, Nathan C.
Publicado 2019