| Year |
Citation |
Score |
| 2020 |
Rizzi A, Jensen T, Slochower DR, Aldeghi M, Gapsys V, Ntekoumes D, Bosisio S, Papadourakis M, Henriksen NM, de Groot BL, Cournia Z, Dickson A, Michel J, Gilson MK, Shirts MR, et al. The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design. PMID 31984465 DOI: 10.1007/S10822-020-00290-5 |
0.784 |
|
| 2020 |
Kantonen SM, Muddana HS, Schauperl M, Henriksen NM, Wang LP, Gilson MK. Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters. Journal of Chemical Theory and Computation. PMID 31917572 DOI: 10.1021/Acs.Jctc.9B00713 |
0.607 |
|
| 2019 |
Slochower DR, Henriksen NM, Wang LP, Chodera JD, Mobley DL, Gilson M. Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative. Journal of Chemical Theory and Computation. PMID 31603667 DOI: 10.1021/Acs.Jctc.9B00748 |
0.795 |
|
| 2019 |
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, et al. Antitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum Albumin. Journal of the American Chemical Society. PMID 31317744 DOI: 10.1021/Jacs.9B04272 |
0.537 |
|
| 2018 |
Yin J, Henriksen NM, Muddana HS, Gilson MK. Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data. Journal of Chemical Theory and Computation. PMID 29874074 DOI: 10.1021/Acs.Jctc.8B00318 |
0.683 |
|
| 2018 |
Hayatshahi HS, Henriksen NM, Cheatham TE. Consensus conformations of dinucleotide monophosphates described with well-converged molecular dynamics simulations. Journal of Chemical Theory and Computation. PMID 29323894 DOI: 10.1021/Acs.Jctc.7B00581 |
0.657 |
|
| 2017 |
Kantonen SA, Henriksen NM, Gilson MK. Accounting for apparent deviations between calorimetric and van't Hoff enthalpies. Biochimica Et Biophysica Acta. PMID 29221984 DOI: 10.1016/J.Bbagen.2017.11.020 |
0.601 |
|
| 2017 |
Assaf KI, Florea M, Antony J, Henriksen NM, Yin J, Hansen A, Qu ZW, Sure R, Klapstein D, Gilson MK, Grimme S, Nau WM. The 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. The Journal of Physical Chemistry. B. PMID 29140701 DOI: 10.1021/Acs.Jpcb.7B09175 |
0.694 |
|
| 2017 |
Henriksen NM, Gilson MK. Evaluating force field performance in thermodynamic calculations of cyclodextrin host-guest binding: water models, partial charges, and host force field parameters. Journal of Chemical Theory and Computation. PMID 28696692 DOI: 10.1021/Acs.Jctc.7B00359 |
0.728 |
|
| 2017 |
Heinzelmann G, Henriksen NM, Gilson MK. Attach-pull-release calculations of ligand binding and conformational changes on the first BRD4 bromodomain. Journal of Chemical Theory and Computation. PMID 28564537 DOI: 10.1021/Acs.Jctc.7B00275 |
0.675 |
|
| 2017 |
Lee KS, Henriksen NM, Ng CJ, Yang J, Jia W, Morisseau C, Andaya A, Gilson MK, Hammock BD. Probing the orientation of inhibitor and epoxy-eicosatrienoic acid binding in the active site of soluble epoxide hydrolase. Archives of Biochemistry and Biophysics. 613: 1-11. PMID 27983948 DOI: 10.1016/J.Abb.2016.10.017 |
0.58 |
|
| 2017 |
Kantonen SA, Henriksen NM, Gilson MK. Evaluation and Minimization of Uncertainty in ITC Binding Measurements: Heat Error, Concentration Error, Saturation, and Stoichiometry. Biochimica Et Biophysica Acta. 1861: 485-498. PMID 27599357 DOI: 10.1016/J.Bbagen.2016.09.002 |
0.63 |
|
| 2016 |
Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK. Overview of the SAMPL5 host-guest challenge: Are we doing better? Journal of Computer-Aided Molecular Design. PMID 27658802 DOI: 10.1007/S10822-016-9974-4 |
0.778 |
|
| 2016 |
Yin J, Henriksen NM, Slochower DR, Gilson MK. The SAMPL5 host-guest challenge: computing binding free energies andĀ enthalpies from explicit solvent simulations by the attach-pull-release (APR) method. Journal of Computer-Aided Molecular Design. PMID 27638809 DOI: 10.1007/S10822-016-9970-8 |
0.796 |
|
| 2015 |
Gao K, Yin J, Henriksen NM, Fenley AT, Gilson MK. Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models. Journal of Chemical Theory and Computation. 11: 4555-64. PMID 26574247 DOI: 10.1021/Acs.Jctc.5B00676 |
0.662 |
|
| 2015 |
Henriksen NM, Fenley AT, Gilson MK. Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics. Journal of Chemical Theory and Computation. 11: 4377-94. PMID 26523125 DOI: 10.1021/Acs.Jctc.5B00405 |
0.715 |
|
| 2015 |
Yin J, Fenley AT, Henriksen NM, Gilson MK. Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics. The Journal of Physical Chemistry. B. 119: 10145-55. PMID 26181208 DOI: 10.1021/Acs.Jpcb.5B04262 |
0.709 |
|
| 2015 |
Bergonzo C, Henriksen NM, Roe DR, Cheatham TE. Highly sampled tetranucleotide and tetraloop motifs enable evaluation of common RNA force fields. Rna (New York, N.Y.). 21: 1578-90. PMID 26124199 DOI: 10.1261/Rna.051102.115 |
0.654 |
|
| 2015 |
Yin J, Fenley AT, Henriksen NM, Gilson MK. Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics Journal of Physical Chemistry B. 119: 10145-10155. DOI: 10.1021/acs.jpcb.5b04262 |
0.633 |
|
| 2015 |
Gao K, Yin J, Henriksen NM, Fenley AT, Gilson MK. Binding Enthalpy Calculations for a Neutral Host-Guest Pair Yield Widely Divergent Salt Effects across Water Models Journal of Chemical Theory and Computation. 11: 4555-4564. DOI: 10.1021/acs.jctc.5b00676 |
0.598 |
|
| 2014 |
Fenley AT, Henriksen NM, Muddana HS, Gilson MK. Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies. Journal of Chemical Theory and Computation. 10: 4069-4078. PMID 25221445 DOI: 10.1021/Ct5004109 |
0.692 |
|
| 2014 |
Henriksen NM, Hayatshahi HS, Davis DR, Cheatham TE. Structural and energetic analysis of 2-aminobenzimidazole inhibitors in complex with the hepatitis C virus IRES RNA using molecular dynamics simulations. Journal of Chemical Information and Modeling. 54: 1758-72. PMID 24835734 DOI: 10.1021/Ci500132C |
0.658 |
|
| 2014 |
Bergonzo C, Henriksen NM, Roe DR, Swails JM, Roitberg AE, Cheatham TE. Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide. Journal of Chemical Theory and Computation. 10: 492-499. PMID 24453949 DOI: 10.1021/Ct400862K |
0.654 |
|
| 2013 |
Henriksen NM, Roe DR, Cheatham TE. Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations. The Journal of Physical Chemistry. B. 117: 4014-27. PMID 23477537 DOI: 10.1021/Jp400530E |
0.654 |
|
| 2012 |
Henriksen NM, Davis DR, Cheatham TE. Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure. Journal of Biomolecular Nmr. 53: 321-39. PMID 22714631 DOI: 10.1007/S10858-012-9642-5 |
0.626 |
|
| 2012 |
Lin Z, Flores M, Forteza I, Henriksen NM, Concepcion GP, Rosenberg G, Haygood MG, Olivera BM, Light AR, Cheatham TE, Schmidt EW. Totopotensamides, polyketide-cyclic peptide hybrids from a mollusk-associated bacterium Streptomyces sp. Journal of Natural Products. 75: 644-9. PMID 22439622 DOI: 10.1021/Np200886X |
0.531 |
|
| 2011 |
Wei X, Henriksen NM, Skalicky JJ, Harper MK, Cheatham TE, Ireland CM, Van Wagoner RM. Araiosamines A-D: tris-bromoindole cyclic guanidine alkaloids from the marine sponge Clathria (Thalysias) araiosa. The Journal of Organic Chemistry. 76: 5515-23. PMID 21462976 DOI: 10.1021/Jo200327D |
0.525 |
|
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