| Overview of the SAMPL5 host–guest challenge: Are we doing better? J Yin, NM Henriksen, DR Slochower, MR Shirts, MW Chiu, DL Mobley, ... Journal of computer-aided molecular design 31, 1-19, 2017 | 175 | 2017 |
| Highly sampled tetranucleotide and tetraloop motifs enable evaluation of common RNA force fields C Bergonzo, NM Henriksen, DR Roe, TE Cheatham Rna 21 (9), 1578-1590, 2015 | 139 | 2015 |
| Multidimensional replica exchange molecular dynamics yields a converged ensemble of an RNA tetranucleotide C Bergonzo, NM Henriksen, DR Roe, JM Swails, AE Roitberg, ... Journal of Chemical Theory and Computation 10 (1), 492-499, 2014 | 138 | 2014 |
| Computational calorimetry: high-precision calculation of host–guest binding thermodynamics NM Henriksen, AT Fenley, MK Gilson Journal of chemical theory and computation 11 (9), 4377-4394, 2015 | 114 | 2015 |
| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 103 | 2020 |
| Bridging calorimetry and simulation through precise calculations of cucurbituril–guest binding enthalpies AT Fenley, NM Henriksen, HS Muddana, MK Gilson Journal of chemical theory and computation 10 (9), 4069-4078, 2014 | 100 | 2014 |
| Hydrophobe challenge: A joint experimental and computational study on the host–guest binding of hydrocarbons to cucurbiturils, allowing explicit evaluation of guest hydration … KI Assaf, M Florea, J Antony, NM Henriksen, J Yin, A Hansen, Z Qu, ... The Journal of Physical Chemistry B 121 (49), 11144-11162, 2017 | 73 | 2017 |
| Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations NM Henriksen, DR Roe, TE Cheatham III The journal of physical chemistry B 117 (15), 4014-4027, 2013 | 70 | 2013 |
| Antitumor activity of 1, 18-octadecanedioic acid-paclitaxel complexed with human serum albumin CE Callmann, CLM LeGuyader, ST Burton, MP Thompson, R Hennis, ... Journal of the American Chemical Society 141 (30), 11765-11769, 2019 | 60 | 2019 |
| Evaluation and minimization of uncertainty in ITC binding measurements: heat error, concentration error, saturation, and stoichiometry SA Kantonen, NM Henriksen, MK Gilson Biochimica et Biophysica Acta (BBA)-General Subjects 1861 (2), 485-498, 2017 | 60 | 2017 |
| Evaluating force field performance in thermodynamic calculations of cyclodextrin host–guest binding: Water models, partial charges, and host force field parameters NM Henriksen, MK Gilson Journal of chemical theory and computation 13 (9), 4253-4269, 2017 | 58 | 2017 |
| Attach-pull-release calculations of ligand binding and conformational changes on the first BRD4 bromodomain G Heinzelmann, NM Henriksen, MK Gilson Journal of chemical theory and computation 13 (7), 3260-3275, 2017 | 58 | 2017 |
| Araiosamines A−D: Tris-bromoindole Cyclic Guanidine Alkaloids from the Marine Sponge Clathria (Thalysias) araiosa X Wei, NM Henriksen, JJ Skalicky, MK Harper, TE Cheatham III, ... The Journal of organic chemistry 76 (14), 5515-5523, 2011 | 48 | 2011 |
| Toward improved force-field accuracy through sensitivity analysis of host-guest binding thermodynamics J Yin, AT Fenley, NM Henriksen, MK Gilson The Journal of Physical Chemistry B 119 (32), 10145-10155, 2015 | 40 | 2015 |
| Totopotensamides, Polyketide–Cyclic Peptide Hybrids from a Mollusk-Associated Bacterium Streptomyces sp. Z Lin, M Flores, I Forteza, NM Henriksen, GP Concepcion, G Rosenberg, ... Journal of natural products 75 (4), 644-649, 2012 | 40 | 2012 |
| The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method J Yin, NM Henriksen, DR Slochower, MK Gilson Journal of computer-aided molecular design 31, 133-145, 2017 | 38 | 2017 |
| Binding enthalpy calculations for a neutral host–guest pair yield widely divergent salt effects across water models K Gao, J Yin, NM Henriksen, AT Fenley, MK Gilson Journal of chemical theory and computation 11 (10), 4555-4564, 2015 | 36 | 2015 |
| Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure NM Henriksen, DR Davis, TE Cheatham III Journal of biomolecular NMR 53, 321-339, 2012 | 32 | 2012 |
| Binding thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0. 5 from the open force field initiative DR Slochower, NM Henriksen, LP Wang, JD Chodera, DL Mobley, ... Journal of chemical theory and computation 15 (11), 6225-6242, 2019 | 29 | 2019 |
| Bind3p: optimization of a water model based on host–guest binding data J Yin, NM Henriksen, HS Muddana, MK Gilson Journal of chemical theory and computation 14 (7), 3621-3632, 2018 | 27 | 2018 |
Michael K GilsonUniversity of California San DiegoVerified email at health.ucsd.edu
