JuLib | Articles & more - {"Quantum mechanics ;"}

1

Journal Article

Kinetic and structural details of urease inactivation by thiuram disulphides

Mazzei, Luca
2024

Journal of inorganic biochemistry, 250 (2024) S. 112398 -

2

Journal Article

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 12, S. 3647 - 3658

OpenAccess

3

Journal Article

Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain

van Keulen, Siri C.
2023

Wiley interdisciplinary reviews / Computational Molecular Science, 13 (2023) 1, S. e1623

Get full text OpenAccess

4

Journal Article

Substrate-Assisted Mechanism for the Degradation of N -Glycans by a Gut Bacterial Mannoside Phosphorylase

Alfonso-Prieto, Mercedes
2023

ACS catalysis, 13 (2023) S. 4283 - 4289

Published on 2023-03-14. Available in OpenAccess from 2024-03-14.

5

Journal Article

Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study

Paulikat, Mirko
2022

The journal of physical chemistry letters, 13 (2022) S. 12004 - 12010

Get full text OpenAccess

6

Journal Article

Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1

Cutsail, George
2022

Biophysical journal, 121 (2022) 20, S. 3862-3873

OpenAccess OpenAccess

7

Journal Article

The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins

Röllen, Katrin
2021

The journal of biological chemistry, 296 (2021) S. 100662 -

Get full text OpenAccess

8

Journal Article

Pressure-induced structural and magnetic phase transitions in La 0.75 Ba 0.25 CoO 2.9 studied with scattering methods and first-principle calculations

Feygenson, M.
2021

Physical review / B, 104 (2021) 14, S. 144107

OpenAccess

9

Journal Article

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Parrinello, Michele
2021

The journal of physical chemistry letters, 12 (2021) 39, S. 9449–9454

Get full text OpenAccess Restricted

Narrow Search Results