E-LIB Suche - Ergebnisse für: van der Spoel, David

1

Impact of Combination Rules, Level of Theory, and Potential..:

Kříž, Kristian ; van Maaren, Paul J. ; van der Spoel, David
Journal of Chemical Theory and Computation. 20 (2024) 6 - p. 2362-2376 , 2024

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

2

Martini on the Rocks: Can a Coarse-Grained Force Field Mode..:

Hosseini, A. Najla ; van der Spoel, David
The Journal of Physical Chemistry Letters. 15 (2024) 4 - p. 1079-1088 , 2024

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

3

Inferring assembly-curving trends of bacterial micro-compar..:

Garcia-Alles, Luis F. ; Fuentes-Cabrera, Miguel ; Truan, Gilles..
PLOS Computational Biology. 19 (2023) 4 - p. e1011038 , 2023

Link: https://doi.org/10.1371/..

4

An Imbalance in the Force: The Need for Standardized Benchm..:

Kříž, Kristian ; Schmidt, Lisa ; Andersson, Alfred T...
Journal of Chemical Information and Modeling. 63 (2023) 2 - p. 412-431 , 2023

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

5

Simulations of Amyloid-Forming Peptides in the Crystal Stat:

Hosseini, A. Najla ; van der Spoel, David
The Protein Journal. 42 (2023) 3 - p. 192-204 , 2023

Link: https://doi.org/10.1007/..

6

Can molecular dynamics be used to simulate biomolecular rec..:

Lüking, Malin ; van der Spoel, David ; Elf, Johan.
The Journal of Chemical Physics. 158 (2023) 18 - p. , 2023

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

7

Probing Phase Transitions in Organic Crystals Using Atomist..:

Schmidt, Lisa ; van der Spoel, David ; Walz, Marie-Madeleine
ACS Physical Chemistry Au. 3 (2022) 1 - p. 84-93 , 2022

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

8

Binding Networks Identify Targetable Protein Pockets for Me..:

Bálint, Mónika ; Zsidó, Balázs Zoltán ; van der Spoel, David.
International Journal of Molecular Sciences. 23 (2022) 13 - p. 7313 , 2022

Link: https://doi.org/10.3390/..

9

Use of Raman and Raman optical activity to extract atomisti..:

Palivec, Vladimír ; Johannessen, Christian ; Kaminský, Jakub..
PLOS Computational Biology. 18 (2022) 1 - p. e1009678 , 2022

Link: https://doi.org/10.1371/..

10

Editorial overview: Theory and simulation and their new fri..:

Shehu, Amarda ; Van der Spoel, David
Current Opinion in Structural Biology. 67 (2021) - p. iii-v , 2021

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

11

Quantitative predictions from molecular simulations using e..:

van der Spoel, David ; Zhang, Jin ; Zhang, Haiyang
WIREs Computational Molecular Science. 12 (2021) 1 - p. , 2021

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

12

Classical molecular dynamics:

Brooks III, Charles L. ; Case, David A. ; Plimpton, Steve...
The Journal of Chemical Physics. 154 (2021) 10 - p. , 2021

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

13

Accurate absolute free energies for ligand–protein binding ..:

Gapsys, Vytautas ; Yildirim, Ahmet ; Aldeghi, Matteo...
Communications Chemistry. 4 (2021) 1 - p. , 2021

Link: https://doi.org/10.1038/..

14

Insights into substrate recognition and specificity for IgG..:

Aytenfisu, Asaminew H. ; Deredge, Daniel ; Klontz, Erik H....
PLOS Computational Biology. 17 (2021) 7 - p. e1009103 , 2021

Link: https://doi.org/10.1371/..

15

NMR refinement and peptide folding using the GROMACS softwa..:

Sinelnikova, Anna ; Spoel, David van der
Journal of Biomolecular NMR. 75 (2021) 4-5 - p. 143-149 , 2021

Link: https://doi.org/10.1007/..