| Calculating partition coefficients of small molecules in octanol/water and cyclohexane/water CC Bannan, G Calabró, DY Kyu, DL Mobley Journal of chemical theory and computation 12 (8), 4015-4024, 2016 | 204 | 2016 |
| Escaping atom types in force fields using direct chemical perception DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ... Journal of chemical theory and computation 14 (11), 6076-6092, 2018 | 200* | 2018 |
| Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge CC Bannan, KH Burley, M Chiu, MR Shirts, MK Gilson, DL Mobley Journal of computer-aided molecular design 30, 927-944, 2016 | 135 | 2016 |
| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 134 | 2021 |
| Simulating Ru L3-Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed … BE Van Kuiken, M Valiev, SL Daifuku, C Bannan, ML Strader, H Cho, ... The Journal of Physical Chemistry A 117 (21), 4444-4454, 2013 | 68 | 2013 |
| Toward learned chemical perception of force field typing rules C Zanette, CC Bannan, CI Bayly, J Fass, MK Gilson, MR Shirts, ... Journal of chemical theory and computation 15 (1), 402-423, 2018 | 54 | 2018 |
| Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy KM Slenkamp, MS Lynch, BE Van Kuiken, JF Brookes, CC Bannan, ... The Journal of Chemical Physics 140 (8), 2014 | 31 | 2014 |
| SAMPL6 challenge results from predictions based on a general Gaussian process model CC Bannan, DL Mobley, AG Skillman Journal of computer-aided molecular design 32, 1165-1177, 2018 | 24 | 2018 |
| Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters JN Ehrman, VT Lim, CC Bannan, N Thi, DY Kyu, DL Mobley Journal of computer-aided molecular design 35, 271-284, 2021 | 19 | 2021 |
| Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies KM Slenkamp, MS Lynch, JF Brookes, CC Bannan, SL Daifuku, M Khalil Structural Dynamics 3 (2), 2016 | 15 | 2016 |
| ChemPer: An Open Source tool for automatically generating SMIRKS patterns CC Bannan, D Mobley | 8 | 2019 |
| openforce-field/openforcefields: Version 1.0. 0 “Parsley” Y Qiu, DGA Smith, S Boothroyd, J Wagner, CC Bannan, T Gokey, H Jang, ... Zenodo, 2019 | 4 | 2019 |
| Improving Force Fields by Identifying and Characterizing Small Molecules with Parameter Inconsistencies JN Ehrman, CC Bannan, VT Lim, N Thi, DY Kyu, DL Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | 3 | 2019 |
| Early Career perspectives from Large Pharma, Software, and start-up companies F Ruggiu, C Bannan, A Bootsma Journal of Chemical Information and Modeling 62 (11), 2631-2638, 2022 | 2 | 2022 |
| Orion ® A Cloud‐Native Molecular Design Platform J Sørensen, CC Bannan, G Calabrò, V Jain, G Ovanesyan, A Smith, ... Computational Drug Discovery: Methods and Applications 2, 579-615, 2024 | | 2024 |
| Fitting improper torsion parameters for atomistic force fields J Maat, C Bannan, V Lim, D Mobley, B Tjanaka, LP Wang, C Bayly ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Evaluating and Improving Computational Models for Physical Property Predictions CC Bannan University of California, Irvine, 2019 | | 2019 |
| Automated chemical perception for force field parameterization C Bannan, C Bayly, M Gilson, LP Wang, M Shirts, J Chodera, D Mobley ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Improving Force Field Parameterization with Bayesian Inference for Chemical Perception CC Bannan, C Zanette, CI Bayly, J Fass, MK Gilson, MR Shirts, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| Toward more accurate force fields through direct chemical perception D Mobley, C Bannan, C Zanette, C Bayly, J Chodera, M Shirts, J Fass, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
David MobleyProfessor, University of California, IrvineVerified email at uci.edu
