Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 23

1.

Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative.

Slochower DR, Henriksen NM, Wang LP, Chodera JD, Mobley DL, Gilson MK.

J Chem Theory Comput. 2019 Nov 12;15(11):6225-6242. doi: 10.1021/acs.jctc.9b00748. Epub 2019 Oct 25.

PMID:
31603667
2.

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

Callmann CE, LeGuyader CLM, Burton ST, Thompson MP, Hennis R, Barback C, Henriksen NM, Chan WC, Jaremko MJ, Yang J, Garcia A, Burkart MD, Gilson MK, Momper JD, Bertin PA, Gianneschi NC.

J Am Chem Soc. 2019 Jul 31;141(30):11765-11769. doi: 10.1021/jacs.9b04272. Epub 2019 Jul 18.

3.

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data.

Yin J, Henriksen NM, Muddana HS, Gilson MK.

J Chem Theory Comput. 2018 Jul 10;14(7):3621-3632. doi: 10.1021/acs.jctc.8b00318. Epub 2018 Jun 22.

4.

Consensus Conformations of Dinucleoside Monophosphates Described with Well-Converged Molecular Dynamics Simulations.

Hayatshahi HS, Henriksen NM, Cheatham TE 3rd.

J Chem Theory Comput. 2018 Mar 13;14(3):1456-1470. doi: 10.1021/acs.jctc.7b00581. Epub 2018 Feb 6.

PMID:
29323894
5.

Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

Kantonen SA, Henriksen NM, Gilson MK.

Biochim Biophys Acta Gen Subj. 2018 Mar;1862(3):692-704. doi: 10.1016/j.bbagen.2017.11.020. Epub 2017 Dec 6.

6.

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Assaf KI, Florea M, Antony J, Henriksen NM, Yin J, Hansen A, Qu ZW, Sure R, Klapstein D, Gilson MK, Grimme S, Nau WM.

J Phys Chem B. 2017 Dec 14;121(49):11144-11162. doi: 10.1021/acs.jpcb.7b09175. Epub 2017 Dec 1.

7.

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

Henriksen NM, Gilson MK.

J Chem Theory Comput. 2017 Sep 12;13(9):4253-4269. doi: 10.1021/acs.jctc.7b00359. Epub 2017 Aug 4.

8.

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

Heinzelmann G, Henriksen NM, Gilson MK.

J Chem Theory Comput. 2017 Jul 11;13(7):3260-3275. doi: 10.1021/acs.jctc.7b00275. Epub 2017 Jun 13.

9.

Probing the orientation of inhibitor and epoxy-eicosatrienoic acid binding in the active site of soluble epoxide hydrolase.

Lee KS, Henriksen NM, Ng CJ, Yang J, Jia W, Morisseau C, Andaya A, Gilson MK, Hammock BD.

Arch Biochem Biophys. 2017 Jan 1;613:1-11. doi: 10.1016/j.abb.2016.10.017. Epub 2016 Oct 29.

10.

Overview of the SAMPL5 host-guest challenge: Are we doing better?

Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK.

J Comput Aided Mol Des. 2017 Jan;31(1):1-19. doi: 10.1007/s10822-016-9974-4. Epub 2016 Sep 22. Review.

11.

The SAMPL5 host-guest challenge: computing binding free energies andĀ enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.

Yin J, Henriksen NM, Slochower DR, Gilson MK.

J Comput Aided Mol Des. 2017 Jan;31(1):133-145. doi: 10.1007/s10822-016-9970-8. Epub 2016 Sep 16.

12.

Evaluation and Minimization of Uncertainty in ITC Binding Measurements: Heat Error, Concentration Error, Saturation, and Stoichiometry.

Kantonen SA, Henriksen NM, Gilson MK.

Biochim Biophys Acta Gen Subj. 2017 Feb;1861(2):485-498. doi: 10.1016/j.bbagen.2016.09.002. Epub 2016 Sep 15.

13.

Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.

Gao K, Yin J, Henriksen NM, Fenley AT, Gilson MK.

J Chem Theory Comput. 2015 Oct 13;11(10):4555-64. doi: 10.1021/acs.jctc.5b00676. Epub 2015 Sep 18.

14.

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

Henriksen NM, Fenley AT, Gilson MK.

J Chem Theory Comput. 2015 Sep 8;11(9):4377-94.

15.

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.

Yin J, Fenley AT, Henriksen NM, Gilson MK.

J Phys Chem B. 2015 Aug 13;119(32):10145-55. doi: 10.1021/acs.jpcb.5b04262. Epub 2015 Aug 5.

16.

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

Bergonzo C, Henriksen NM, Roe DR, Cheatham TE 3rd.

RNA. 2015 Sep;21(9):1578-90. doi: 10.1261/rna.051102.115. Epub 2015 Jun 29.

17.

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

Fenley AT, Henriksen NM, Muddana HS, Gilson MK.

J Chem Theory Comput. 2014 Sep 9;10(9):4069-4078. Epub 2014 Jul 23.

18.

Structural and energetic analysis of 2-aminobenzimidazole inhibitors in complex with the hepatitis C virus IRES RNA using molecular dynamics simulations.

Henriksen NM, Hayatshahi HS, Davis DR, Cheatham TE 3rd.

J Chem Inf Model. 2014 Jun 23;54(6):1758-72. doi: 10.1021/ci500132c. Epub 2014 Jun 3.

19.

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

Bergonzo C, Henriksen NM, Roe DR, Swails JM, Roitberg AE, Cheatham TE 3rd.

J Chem Theory Comput. 2014 Jan 14;10(1):492-499. Epub 2013 Nov 15.

20.

Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations.

Henriksen NM, Roe DR, Cheatham TE 3rd.

J Phys Chem B. 2013 Apr 18;117(15):4014-27. doi: 10.1021/jp400530e. Epub 2013 Apr 4.

21.

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

Henriksen NM, Davis DR, Cheatham TE 3rd.

J Biomol NMR. 2012 Aug;53(4):321-39. doi: 10.1007/s10858-012-9642-5. Epub 2012 Jun 20.

22.

Totopotensamides, polyketide-cyclic peptide hybrids from a mollusk-associated bacterium Streptomyces sp.

Lin Z, Flores M, Forteza I, Henriksen NM, Concepcion GP, Rosenberg G, Haygood MG, Olivera BM, Light AR, Cheatham TE 3rd, Schmidt EW.

J Nat Prod. 2012 Apr 27;75(4):644-9. doi: 10.1021/np200886x. Epub 2012 Mar 22.

23.

Araiosamines A-D: tris-bromoindole cyclic guanidine alkaloids from the marine sponge Clathria (Thalysias) araiosa.

Wei X, Henriksen NM, Skalicky JJ, Harper MK, Cheatham TE 3rd, Ireland CM, Van Wagoner RM.

J Org Chem. 2011 Jul 15;76(14):5515-23. doi: 10.1021/jo200327d. Epub 2011 Apr 11.

Supplemental Content

Loading ...
Support Center