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Nicolas Tielker

Showing results (1-10 of 9) with videos related to

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Journal of Computer-Aided Molecular Design|July 19, 2021
SAMPL7 physical property prediction from EC-RISM theoryNicolas Tielker, Stefan Güssregen, Stefan M Kast
Journal of Computer-Aided Molecular Design|August 4, 2018
The SAMPL6 challenge on predicting aqueous pK<sub>a</sub> values from EC-RISM theoryNicolas Tielker, Lukas Eberlein, Stefan Güssregen, et al.
Journal of Computer-Aided Molecular Design|January 26, 2020
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theoryNicolas Tielker, Daniel Tomazic, Lukas Eberlein, et al.
Journal of Molecular Modeling|May 2, 2019
pK<sub>a</sub> calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approachNicolas Tielker, Lukas Eberlein, Christian Chodun, et al.
Journal of Computer-Aided Molecular Design|October 20, 2020
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, et al.
Journal of Computer-Aided Molecular Design|August 25, 2016
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK <sub>a</sub>, and cyclohexane-water log DNicolas Tielker, Daniel Tomazic, Jochen Heil, et al.
Physical Chemistry Chemical Physics : PCCP|September 2, 2025
The euroSAMPL1 p<i>K</i><sub>a</sub> blind prediction and reproducible research data management challengeNicolas Tielker, Michel Lim, Patrick Kibies, et al.
Journal of Computer-Aided Molecular Design|June 25, 2021
Evaluation of log P, pK<sub>a</sub>, and log D predictions from the SAMPL7 blind challengeTeresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, et al.
Biophysical Chemistry|December 28, 2019
Pressure-dependent electronic structure calculations using integral equation-based solvation modelsTim Pongratz, Patrick Kibies, Lukas Eberlein, et al.
Pageof 1

Showing results (1-10 of 9) with videos related to

Sort By:
Pageof 1
Journal of Computer-Aided Molecular Design|July 19, 2021
SAMPL7 physical property prediction from EC-RISM theoryNicolas Tielker, Stefan Güssregen, Stefan M Kast
Journal of Computer-Aided Molecular Design|August 4, 2018
The SAMPL6 challenge on predicting aqueous pK<sub>a</sub> values from EC-RISM theoryNicolas Tielker, Lukas Eberlein, Stefan Güssregen, et al.
Journal of Computer-Aided Molecular Design|January 26, 2020
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theoryNicolas Tielker, Daniel Tomazic, Lukas Eberlein, et al.
Journal of Molecular Modeling|May 2, 2019
pK<sub>a</sub> calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approachNicolas Tielker, Lukas Eberlein, Christian Chodun, et al.
Journal of Computer-Aided Molecular Design|October 20, 2020
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, et al.
Journal of Computer-Aided Molecular Design|August 25, 2016
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK <sub>a</sub>, and cyclohexane-water log DNicolas Tielker, Daniel Tomazic, Jochen Heil, et al.
Physical Chemistry Chemical Physics : PCCP|September 2, 2025
The euroSAMPL1 p<i>K</i><sub>a</sub> blind prediction and reproducible research data management challengeNicolas Tielker, Michel Lim, Patrick Kibies, et al.
Journal of Computer-Aided Molecular Design|June 25, 2021
Evaluation of log P, pK<sub>a</sub>, and log D predictions from the SAMPL7 blind challengeTeresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, et al.
Biophysical Chemistry|December 28, 2019
Pressure-dependent electronic structure calculations using integral equation-based solvation modelsTim Pongratz, Patrick Kibies, Lukas Eberlein, et al.
Pageof 1