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Florentina Tofoleanu
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Journal Articles
- 2018
- [j6]Kyungreem Han
, Phillip S. Hudson
, Michael R. Jones
, Naohiro Nishikawa
, Florentina Tofoleanu
, Bernard R. Brooks
:
Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. J. Comput. Aided Mol. Des. 32(10): 1059-1073 (2018) - [j5]Naohiro Nishikawa
, Kyungreem Han
, Xiongwu Wu
, Florentina Tofoleanu
, Bernard R. Brooks
:
Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges. J. Comput. Aided Mol. Des. 32(10): 1075-1086 (2018) - 2017
- [j4]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) - [j3]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
- [j2]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) - [j1]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)
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