| Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset MR Shirts, C Klein, JM Swails, J Yin, MK Gilson, DL Mobley, DA Case, ... Journal of computer-aided molecular design 31 (1), 147-161, 2017 | 226 | 2017 |
| 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), 1-19, 2016 | 182 | 2016 |
| Supramolecular Assembly Promotes the Electrocatalytic Reduction of Carbon Dioxide by Re (I) Bipyridine Catalysts at a Lower Overpotential CW Machan, SA Chabolla, J Yin, MK Gilson, FA Tezcan, CP Kubiak Journal of the American Chemical Society 136 (41), 14598-14607, 2014 | 173 | 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 | 78 | 2017 |
| Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations J Yin, J Zou, L Fang, M Yang, T Wang, W Wu, MA Bellucci, P Zhang Journal of Chemical Information and Modeling, 2020 | 75 | 2020 |
| Improving the Efficiency and Activity of Electrocatalysts for the Reduction of CO2 Through Supramolecular Assembly with Amino Acid-Modified Ligands CW Machan, J Yin, SA Chabolla, MK Gilson, CP Kubiak Journal of the American Chemical Society 138 (26), 8184–8193, 2016 | 75 | 2016 |
| Peptides Displayed as High Density Brush Polymers Resist Proteolysis and Retain Bioactivity AP Blum, JK Kammeyer, J Yin, DT Crystal, AM Rush, MK Gilson, ... Journal of the American Chemical Society 136 (43), 15422-15437, 2014 | 70 | 2014 |
| Bio-inspired CO2 reduction by a rhenium tricarbonyl bipyridine-based catalyst appended to amino acids and peptidic platforms: incorporating proton relays and hydrogen-bonding … SA Chabolla, CW Machan, J Yin, EA Dellamary, S Sahu, NC Gianneschi, ... Faraday Discussions 198, 279-300, 2017 | 56 | 2017 |
| 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 (1), 133-145, 2017 | 42 | 2017 |
| 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 | 42 | 2015 |
| 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 | 39 | 2015 |
| 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 | 33 | 2018 |
| On the Reaction Mechanism of Tirapazamine Reduction Chemistry: Unimolecular N–OH Homolysis, Stepwise Dehydration, or Triazene Ring-Opening J Yin, R Glaser, KS Gates Chemical research in toxicology 25 (3), 634-645, 2012 | 27 | 2012 |
| Blind prediction of SAMPL4 cucurbit [7] uril binding affinities with the mining minima method HS Muddana, J Yin, NV Sapra, AT Fenley, MK Gilson Journal of computer-aided molecular design 28 (4), 463-474, 2014 | 24 | 2014 |
| Discovery of SARS-CoV-2 main protease covalent inhibitors from a DNA-encoded library selection R Ge, Z Shen, J Yin, W Chen, Q Zhang, Y An, D Tang, AL Satz, W Su, ... Slas Discovery 27 (2), 79-85, 2022 | 18 | 2022 |
| Electron and spin-density analysis of tirapazamine reduction chemistry J Yin, R Glaser, KS Gates Chemical research in toxicology 25 (3), 620-633, 2012 | 18 | 2012 |
| Asymmetry in the N-Inversion of Heteroarene Imines: Pyrimidin-4 (3 H)-Imine, Pyridin-2 (1 H)-Imine, and 1 H-Purine-6 (9 H)-Imine R Glaser, J Yin, S Miller The Journal of organic chemistry 75 (4), 1132-1142, 2010 | 12 | 2010 |
| Assessment of AI-based Protein Structure Prediction for the NLRP3 Target Jian Yin, Junkun Lei, Jialin Yu, Weiren Cui, Alex L. Satz, Yifan Zhou, Hua ... Molecules 27 (18), 2022 | 6 | 2022 |
| New and Future Developments in Catalysis: Chapter 17. Biomimetic Approaches to Reversible CO2 Capture from Air. N-Methylcarbaminic Acid Formation in Rubisco-Inspired Models R Glaser, PO Castello-Blindt, J Yin Elsevier Inc. Chapters, 2013 | 6* | 2013 |
| Stimuli Induced Uptake of Protein‐Like Peptide Brush Polymers AP Blum, J Yin, HH Lin, BA Oliver, JK Kammeyer, MP Thompson, ... Chemistry–A European Journal 28 (5), e202103438, 2022 | 5 | 2022 |
Michael K GilsonUniversity of California San DiegoVerified email at health.ucsd.edu
