Andreas Mecklenfeld und Molecular - Info zur Person

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[PDF] Development of Improved Molecular Simulation Methodologies for ...atrium.lib.uoguelph.ca › bitstreams › download

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[153] Andreas Mecklenfeld and Gabriele Raabe. Comparison of RESP and IPolQ-Mod. Partial Charges for Solvation Free Energy Calculations of Various Solute ...

[PDF] The 4th International Conference on Molecular Simulation - Free...

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The 4th International Conference on Molecular Simulation Conference Booklet October , Shanghai Jiao Tong Unive...

Journal of Computer-Aided Molecular Design, Volume dblp

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Andreas Mecklenfeld , Gabriele Raabe : Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation ... › jcamd › jcamd34

Round Robin Study: Molecular Simulation of Thermodynamic RISris.uni-paderborn.de › record

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Schappals, Michael, Andreas Mecklenfeld, Leif Kröger, Vitalie Botan, Andreas Köster, Simon Stephan, Edder J. García, et al. “Round Robin Study: Molecular ...

Advancing Simulation Methods for Molecular Design and Drug ...search.proquest.com › openview

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[134] Andreas Mecklenfeld and Gabriele Raabe. Efficient Solvation Free En- ergy Simulations: Impact of Soft-Core Potential and a New Adaptive λ-Spacing ...

Efficient solvation free energy simulations Semantic Scholar

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... author={Andreas Mecklenfeld and Gabriele Raabe}, journal={Molecular Physics}, year={2017}, volume={115}, pages={ } }. › ...

List of Posters – International Workshop on Molecular Modeling and...

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Detailed poster information · Sahar Rabet Technische Universität Braunschweig Presenter · Andreas Mecklenfeld TU Braunschweig · Gabriele Raabe Technische ... › front...

Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free...

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posted on , 06:41 by Andreas Mecklenfeld, Gabriele Raabe. The calculation of solvation free energies ΔGsolv by molecular simulations is of great ...

List of Posters – International Workshop on Molecular Modeling and ...dechema.converia.de › frontend

dechema.converia.de

Andreas Mecklenfeld TU Braunschweig; Gabriele Raabe TU Braunschweig. Form of presentation, Poster. Topics. Processes at Surfaces. Contact. Natalie Wiesner

Efficiency of alchemical free energy simulations. II. Improvements...

ouci.dntb.gov.ua

Andreas Mecklenfeld, Gabriele Raabe. https://doi.org , Molecular Physics, № 9-12, с Scopus. WoS.

热力学循环方法对以非水溶剂化自由能为目标的力场参数化的适用…。,Journal of Computer-Aided Molecular...

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准确的溶剂化自由能ΔGsolv预测需要参数化的力场。为了重新调整Lennard-Jones（LJ）参数以改善各种化合物类别和化学环境的ΔGsolv预测，需要进行大量的ΔGsolv计算。由于ΔGsolv的计算在计算上是昂贵的，因此需要有效但精确的计算方法。在这项工作中，我们专注于非水溶剂化自由能的计算。我们比较了用于将溶...

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Andreas Mecklenfeld und Molecular Person-Info