E-LIB Suche - Ergebnisse für: Loeffler, Hannes H.

1

Sire: An interoperability engine for prototyping algorithms..:

Woods, Christopher J. ; Hedges, Lester O. ; Mulholland, Adrian J....
The Journal of Chemical Physics. 160 (2024) 20 - p. , 2024

Link: https://doi.org/10.1063/..

2

Reinvent 4: Modern AI–driven generative molecule design:

Loeffler, Hannes H. ; He, Jiazhen ; Tibo, Alessandro...
Journal of Cheminformatics. 16 (2024) 1 - p. , 2024

Link: https://doi.org/10.1186/..

3

Reproducibility of Free Energy Calculations across Differen..:

Loeffler, Hannes H. ; Bosisio, Stefano ; Duarte Ramos Matos, Guilherme...
Journal of Chemical Theory and Computation. 14 (2018) 11 - p. 5567-5582 , 2018

Link: https://doi.org/10.1021/..

4

Approaches for Calculating Solvation Free Energies and Enth..:

Duarte Ramos Matos, Guilherme ; Kyu, Daisy Y. ; Loeffler, Hannes H....
Journal of Chemical & Engineering Data. 62 (2017) 5 - p. 1559-1569 , 2017

Link: https://doi.org/10.1021/..

5

Longbow: A Lightweight Remote Job Submission Tool:

Gebbie-Rayet, James ; Shannon, Gareth ; Loeffler, Hannes H..
Journal of Open Research Software. 4 (2016) 1 - p. 1 , 2016

Link: https://doi.org/10.5334/..

6

Evaluation of Selected Classical Force Fields for Alchemica..:

Mishra, Sushil K. ; Calabró, Gaetano ; Loeffler, Hannes H...
Journal of Chemical Theory and Computation. 11 (2015) 7 - p. 3333-3345 , 2015

Link: https://doi.org/10.1021/..

7

FESetup: Automating Setup for Alchemical Free Energy Simula..:

Loeffler, Hannes H. ; Michel, Julien ; Woods, Christopher
Journal of Chemical Information and Modeling. 55 (2015) 12 - p. 2485-2490 , 2015

Link: https://doi.org/10.1021/..

8

Ligand binding and dynamics of the monomeric epidermal grow..:

Loeffler, Hannes H. ; Winn, Martyn D.
Proteins: Structure, Function, and Bioinformatics. 81 (2013) 11 - p. 1931-1943 , 2013

Link: https://doi.org/10.1002/..

9

Ectodomain orientation, conformational plasticity and oligo..:

Kästner, Johannes ; Loeffler, Hannes H. ; Roberts, Selene K...
Journal of Structural Biology. 167 (2009) 2 - p. 117-128 , 2009

Link: https://doi.org/10.1016/..

10

Water Exchange Dynamics of Lithium(I) Ion in Aqueous Soluti..:

Loeffler, Hannes H. ; Inada, Yasuhiro ; Funahashi, Shigenobu
The Journal of Physical Chemistry B. 110 (2006) 11 - p. 5690-5696 , 2006

Link: https://doi.org/10.1021/..

11

Quantum mechanical/molecular mechanical molecular dynamic s..:

Mohammed, Ahmed M. ; Loeffler, Hannes H. ; Inada, Yasuhiro..
Journal of Molecular Liquids. 119 (2005) 1-3 - p. 55-62 , 2005

Link: https://doi.org/10.1016/..

12

Structure and Dynamics of Metal Ions in Solution: QM/MM Mo..:

Schwenk, Christian F. ; Loeffler, Hannes H. ; Rode, Bernd M.
Journal of the American Chemical Society. 125 (2003) 6 - p. 1618-1624 , 2003

Link: https://doi.org/10.1021/..

13

MD and MC simulations of hydrated manganous ion including t..:

Yagüe, Jorge I. ; Mohammed, Ahmed M. ; Loeffler, Hannes H..
Journal of Molecular Structure: THEOCHEM. 620 (2003) 1 - p. 15-20 , 2003

Link: https://doi.org/10.1016/..

14

Many‐body effects on structure and dynamics of aqueous ioni..:

Loeffler, Hannes H.
Journal of Computational Chemistry. 24 (2003) 10 - p. 1232-1239 , 2003

Link: https://doi.org/10.1002/..

15

Many‐body effects on structure and dynamics of aqueous ioni..:

Loeffler, Hannes H. ; Rode, Bernd M.
Journal of Computational Chemistry. 24 (2003) 13 - p. 1688-1688 , 2003

Link: https://doi.org/10.1002/..