E-LIB Suche - Ergebnisse für: Götz, Andreas W.

1

Amber free energy tools: Interoperable software for free en..:

Tao, Yujun ; Giese, Timothy J. ; Ekesan, Şölen...
The Journal of Chemical Physics. 160 (2024) 22 - p. , 2024

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

2

Reaction pathways, proton transfer, and proton pumping in b..:

Noodleman, Louis ; Götz, Andreas W. ; Han Du, Wen-Ge.
Frontiers in Chemistry. 11 (2023) - p. , 2023

Link: https://doi.org/10.3389/..

3

Modeling Electrodynamic Interactions in Brownian Dynamics S..:

Thackston, Kyle A. ; Casebeer, Mara D. ; Deheyn, Dimitri D...
IEEE Journal of Electromagnetics, RF and Microwaves in Medicine and Biology. 7 (2023) 2 - p. 176-181 , 2023

Link: https://doi.org/10.1109/..

4

Geometry Optimization: A Comparison of Different Open-Sourc..:

Shajan, Akhil ; Manathunga, Madushanka ; Götz, Andreas W..
Journal of Chemical Theory and Computation. , 2023

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

5

Cover Feature: Effects of Microhydration on the Mechanisms ..:

McCaslin, Laura M. ; Götz, Andreas W. ; Johnson, Mark A..
ChemPhysChem. 24 (2023) 5 - p. , 2023

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

6

AmberTools:

Case, David A. ; Aktulga, Hasan Metin ; Belfon, Kellon...
Journal of Chemical Information and Modeling. 63 (2023) 20 - p. 6183-6191 , 2023

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

7

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA..:

Manathunga, Madushanka ; Aktulga, Hasan Metin ; Götz, Andreas W..
Journal of Chemical Information and Modeling. 63 (2023) 3 - p. 711-717 , 2023

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

8

DFT Calculations for Mössbauer Properties on Dinuclear Cent..:

Han Du, Wen‐Ge ; Götz, Andreas W. ; Noodleman, Louis
ChemPhysChem. 23 (2022) 7 - p. , 2022

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

9

Computer-aided drug design, quantum-mechanical methods for ..:

Manathunga, Madushanka ; Götz, Andreas W. ; Merz Jr., Kenneth M.
Current Opinion in Structural Biology. 75 (2022) - p. 102417 , 2022

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

10

Uptake of N2O5 by aqueous aerosol unveiled using chemically..:

Cruzeiro, Vinícius Wilian D. ; Galib, Mirza ; Limmer, David T..
Nature Communications. 13 (2022) 1 - p. , 2022

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

11

Effects of Microhydration on the Mechanisms of Hydrolysis a..:

McCaslin, Laura M. ; Götz, Andreas W. ; Johnson, Mark A..
ChemPhysChem. 24 (2022) 5 - p. , 2022

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

12

MB-Fit: Software infrastructure for data-driven many-body p..:

Bull-Vulpe, Ethan F. ; Riera, Marc ; Götz, Andreas W..
The Journal of Chemical Physics. 155 (2021) 12 - p. , 2021

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

13

Highly Accurate Many-Body Potentials for Simulations of N2O..:

Cruzeiro, Vinícius Wilian D. ; Lambros, Eleftherios ; Riera, Marc...
Journal of Chemical Theory and Computation. 17 (2021) 7 - p. 3931-3945 , 2021

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

14

Data for molecular dynamics simulations of Escherichia coli..:

Ahn, Surl-Hee ; Seitz, Christian ; Cruzeiro, Vinícius Wilian D...
Data in Brief. 38 (2021) - p. 107401 , 2021

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

15

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AM..:

Cruzeiro, Vinícius Wilian D. ; Manathunga, Madushanka ; Merz Jr., Kenneth M..
Journal of Chemical Information and Modeling. 61 (2021) 5 - p. 2109-2115 , 2021

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