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ORCIDFrank C. Pickard IV
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2010 – 2019
- 2017
[j7]Juyong Lee
, Florentina Tofoleanu, Frank C. Pickard IV, Gerhard König, Jing Huang, Ana Damjanovic, Minkyung Baek, Chaok Seok, Bernard R. Brooks:
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. 31(1): 71-85 (2017)- [j6]Florentina Tofoleanu, Juyong Lee, Frank C. Pickard IV, Gerhard König, Jing Huang, Minkyung Baek, Chaok Seok, Bernard R. Brooks:
Absolute binding free energies for octa-acids and guests in SAMPL5 - Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. 31(1): 107-118 (2017) - 2016
- [j5]Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks:
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 30(11): 989-1006 (2016) - [j4]Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks:
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. J. Comput. Aided Mol. Des. 30(11): 1087-1100 (2016) - 2014
- [j3]Gerhard König, Frank C. Pickard IV, Ye Mei, Bernard R. Brooks:
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4. J. Comput. Aided Mol. Des. 28(3): 245-257 (2014) - [j2]Frank C. Pickard IV, Benjamin T. Miller, Vinushka Schalk, Michael G. Lerner, H. Lee Woodcock III, Bernard R. Brooks:
Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding. PLoS Comput. Biol. 10(7) (2014) - 2012
- [j1]An Ghysels, Benjamin T. Miller, Frank C. Pickard IV, Bernard R. Brooks:
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining. J. Comput. Chem. 33(28): 2250-2275 (2012)
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