Publications | Lund University Publications

1 – 10 of 36

show: 10
|
sort: year (new to old)

News feed Embed this list Save this search Mark all Export

Cancel

Embed this list

copy and paste the html snippet below into your own page:

<iframe src="https://lup.lub.lu.se/search/publication?embed=1&q=keywords+exact+%22molecular+dynamics+simulation%22&amp;hide_pagination=1&amp;hide_info=1&amp;hide_options=1"
  width="100%"
  height="400"
  allowtransparency="true"
  frameborder="0">
</iframe>

« previous
1
2
3
4
next »

2025
Mark Targeting MarA N-terminal domain dynamics to prevent DNA binding
Corbella, Marina ; Moreira, Cátia ; Bello-Madruga, Roberto ; Torrent Burgas, Marc ; Kamerlin, Shina C L ^LU ; Blair, Jessica M A and Sancho-Vaello, Enea (2025) In Protein Science 34(1).
- Contribution to journal › Article
2023
Mark KIF-Key Interactions Finder : A program to identify the key molecular interactions that regulate protein conformational changes
Crean, Rory M ; Slusky, Joanna S G ; Kasson, Peter M and Kamerlin, Shina Caroline Lynn ^LU (2023) In The Journal of chemical physics 158(14).
- Contribution to journal › Article
Mark Q-RepEx : A Python pipeline to increase the sampling of empirical valence bond simulations
Brickel, Sebastian ; Demkiv, Andrey O ; Crean, Rory M ; Pinto, Gaspar P and Kamerlin, Shina Caroline Lynn ^LU (2023) In Journal of Molecular Graphics and Modelling 119.
- Contribution to journal › Article
2021
Mark Entry-inhibitory role of catechins against SARS-CoV-2 and its UK variant
Mhatre, Susmit ; Gurav, Nitisha ^LU ; Shah, Mansi and Patravale, Vandana (2021) In Computers in Biology and Medicine 135.
- Contribution to journal › Article
Mark Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase
Gamiz-Arco, Gloria ; Gutierrez-Rus, Luis I ; Risso, Valeria A ; Ibarra-Molero, Beatriz ; Hoshino, Yosuke ; Petrović, Dušan ; Justicia, Jose ; Cuerva, Juan Manuel ; Romero-Rivera, Adrian and Seelig, Burckhard , et al. (2021) In Nature Communications 12(1).
- Contribution to journal › Article
2020
Mark Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor-Free Decarboxylase
Biler, Michal ; Crean, Rory M ; Schweiger, Anna K ; Kourist, Robert and Kamerlin, Shina Caroline Lynn ^LU (2020) In Journal of the American Chemical Society 142(47). p.20216-20231
- Contribution to journal › Article
Mark Harnessing Conformational Plasticity to Generate Designer Enzymes
Crean, Rory M ; Gardner, Jasmine M and Kamerlin, Shina C L ^LU (2020) In Journal of the American Chemical Society 142(26). p.11324-11342
- Contribution to journal › Scientific review
2019
Mark Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase ε
Parkash, Vimal ; Kulkarni, Yashraj ; Ter Beek, Josy ; Shcherbakova, Polina V ; Kamerlin, Shina Caroline Lynn ^LU and Johansson, Erik (2019) In Nature Communications 10(1).
- Contribution to journal › Article
2018
Mark Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case
Liao, Qinghua ; Kulkarni, Yashraj ; Sengupta, Ushnish ; Petrović, Dušan ; Mulholland, Adrian J ; van der Kamp, Marc W ; Strodel, Birgit and Kamerlin, Shina Caroline Lynn ^LU (2018) In Journal of the American Chemical Society 140(46). p.15889-15903
- Contribution to journal › Article
Mark The evolution of multiple active site configurations in a designed enzyme
Hong, Nan-Sook ; Petrović, Dušan ; Lee, Richmond ; Gryn'ova, Ganna ; Purg, Miha ; Saunders, Jake ; Bauer, Paul ; Carr, Paul D ; Lin, Ching-Yeh and Mabbitt, Peter D , et al. (2018) In Nature Communications 9(1).
- Contribution to journal › Article

« previous
1
2
3
4
next »

your query:: Remove keywords: molecular dynamics simulation