Florentina Tofoleanu

According to our database, Florentina Tofoleanu authored at least 6 papers between 2016 and 2018.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2018

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges.

Naohiro Nishikawa, Kyungreem Han, Xiongwu Wu, Florentina Tofoleanu, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2018

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method.

Kyungreem Han, Phillip S. Hudson, Michael R. Jones, Naohiro Nishikawa, Florentina Tofoleanu, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2018

2017

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.

Florentina Tofoleanu, Juyong Lee, Frank C. Pickard IV, Gerhard König, Jing Huang, Minkyung Baek, Chaok Seok, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2017

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

Juyong Lee, Florentina Tofoleanu, Frank C. Pickard IV, Gerhard König, Jing Huang, Ana Damjanovic, Minkyung Baek, Chaok Seok, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2017

2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p<i>K</i> _a corrections.

Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2016

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.

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

J. Comput. Aided Mol. Des., 2016