E-LIB Suche - Ergebnisse für: Alberto Pérez de Alba Ortíz

1

Enhanced sampling strategies for molecular simulation of DN:

Mohr, Bernadette ; van Heesch, Thor ; Pérez de Alba Ortíz, Alberto.
WIREs Computational Molecular Science. 14 (2024) 2 - p. , 2024

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

2

Inverse design of crystals and quasicrystals in a non-addit..:

Bedolla-Montiel, Edwin A. ; Lange, Jochem T. ; Pérez de Alba Ortíz, Alberto.
The Journal of Chemical Physics. 160 (2024) 24 - p. , 2024

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

3

Sequence dependence of transient Hoogsteen base pairing in ..:

Pérez de Alba Ortíz, Alberto ; Vreede, Jocelyne ; Ensing, Bernd.
PLOS Computational Biology. 18 (2022) 5 - p. e1010113 , 2022

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

4

Frontiers in Multiscale Modeling of Photoreceptor Proteins:

Mroginski, Maria‐Andrea ; Adam, Suliman ; Amoyal, Gil S....
Photochemistry and Photobiology. 97 (2021) 2 - p. 243-269 , 2021

Link: https://doi.org/10.1111/..

5

Strong Reduction of the Chain Rigidity of Hyaluronan by Sel..:

Giubertoni, Giulia ; Pérez de Alba Ortíz, Alberto ; Bano, Fouzia...
Macromolecules. 54 (2021) 3 - p. 1137-1146 , 2021

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

6

Discovering Collective Variables of Molecular Transitions v..:

Hooft, Ferry ; Pérez de Alba Ortíz, Alberto ; Ensing, Bernd
Journal of Chemical Theory and Computation. 17 (2021) 4 - p. 2294-2306 , 2021

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

7

Peptide Side-COOH Groups Have Two Distinct Conformations un..:

Sofronov, Oleksandr O. ; Giubertoni, Giulia ; Pérez de Alba Ortíz, Alberto..
The Journal of Physical Chemistry Letters. 11 (2020) 9 - p. 3466-3472 , 2020

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

8

Atomistic insight into the kinetic pathways for Watson–Cric..:

Vreede, Jocelyne ; Pérez de Alba Ortíz, Alberto ; Bolhuis, Peter G.
Nucleic Acids Research. 47 (2019) 21 - p. 11069-11076 , 2019

Link: https://doi.org/10.1093/..

9

WIRES - Enhanced sampling strategies for the molecular simu..:

B.J. Mohr ; Jocelyne Vreede ; Alberto Pérez de Alba Ortíz.
doi:10.21942/uva.24745611.v1. , 2023

Link: https://doi.org/10.21942..

10

WIRES - Enhanced sampling strategies for the molecular simu..:

B.J. Mohr ; Jocelyne Vreede ; Alberto Pérez de Alba Ortíz.
doi:10.21942/uva.24745611.v1. , 2023

Link: https://doi.org/10.21942..

11

Sequence dependence of transient Hoogsteen base pairing in ..:

Alberto Pérez de Alba Ortíz ; Jocelyne Vreede ; Bernd Ensing
https://doi.org/10.1371/journal.pcbi.1010113. , 2022

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

12

Adaptive QM/MM simulations of proton transfer in water with..:

Alberto Pérez de Alba Ortíz
https://mediatum.ub.tum.de/1459198. , 2016

Link: https://mediatum.ub.tum...

13

Strong Reduction of the Chain Rigidity of Hyaluronan by Sel..:

Giulia Giubertoni (4594459) ; Alberto Pérez de Alba Ortíz (8740281) ; Fouzia Bano (1558102)...
https://figshare.com/articles/journal_contribution/Strong_Reduction_of_the_Chain_Rigidity_of_Hyaluronan_by_Selective_Binding_of_Ca_sup_2_sup_Ions/13606095. , 2021

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

14

Discovering Collective Variables of Molecular Transitions v..:

Ferry Hooft (10233020) ; Alberto Pérez de Alba Ortíz (8740281) ; Bernd Ensing (1354056)
https://figshare.com/articles/journal_contribution/Discovering_Collective_Variables_of_Molecular_Transitions_via_Genetic_Algorithms_and_Neural_Networks/14167088. , 2021

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

15

A Boltzmann generator for the isobaric-isothermal ensemble:

van Leeuwen, Steyn ; Ortíz, Alberto Pérez de Alba ; Dijkstra, Marjolein
http://arxiv.org/abs/2305.08483. , 2023

Link: http://arxiv.org/abs/230..