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Theoretical and Computational Chemistry

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Caitlin C. Bannan

5 results in Authors: Caitlin C. Bannan

Theoretical and Computational Chemistry

SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model

Caitlin C. Bannan, David Mobley, A. Geoff Skillman

Version 2 posted 26 September 2018

963

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Theoretical and Computational Chemistry

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley

Version 1 posted 24 August 2020

611

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Theoretical and Computational Chemistry

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,279

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Theoretical and Computational Chemistry

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,837

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1

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Theoretical and Computational Chemistry

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version 1 posted 21 June 2019

1,805

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2

Citations