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Caitlin C. Bannan
Caitlin C. Bannan
OpenEye Scientific
Adresse e-mail validée de eyesopen.com
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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
1902016
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
183*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
1322016
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
1152021
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
642013
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
522018
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
292014
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
222018
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
182021
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
142016
ChemPer: An Open Source tool for automatically generating SMIRKS patterns
CC Bannan, D Mobley
72019
openforce-field/openforcefields: Version 1.0. 0 “Parsley”
Y Qiu, DGA Smith, S Boothroyd, J Wagner, CC Bannan, T Gokey, H Jang, ...
Zenodo, 2019
42019
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
32019
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
12022
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
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