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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Predicting Saturation Concentrations of Phase-Separating Proteins via Thermodynamic Integration
E Pedraza, AR Tejedor, A Feito, F Gámez, R Collepardo-Guevara, E Sanz, JR Espinosa
(2025)
(DOI: 10.1101/2025.05.09.653068)
Transcorrelated Theory with Pseudopotentials
K Simula, EMC Christlmaier, MA Filip, JP Haupt, D Kats, P Lopez-Rios, A Alavi
– Journal of Chemical Theory and Computation
(2025)
21,
5155
(DOI: 10.1021/acs.jctc.5c00343)
Protons Accumulate at the Graphene-Water Interface.
XR Advincula, KD Fong, A Michaelides, C Schran
– ACS Nano
(2025)
19,
17728
(DOI: 10.1021/acsnano.5c02053)
Proton-driven lithium separation using alkali-templated coordination cages
X Sun, K Wu, PCP Teeuwen, P Pracht, DJ Wales, JR Nitschke
– Chem
(2025)
102556
(DOI: 10.1016/j.chempr.2025.102556)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
BX Shi, F Della Pia, YS Al-Hamdani, A Michaelides, D Alfè, A Zen
– Journal of Chemical Physics
(2025)
162,
144107
(DOI: 10.1063/5.0254021)
Charged mutations in the FUS low–complexity domain modulate condensate ageing kinetics
E Pedraza, D Hoyos, A Feito, F Gamez, I Sanchez-Burgos, R Collepardo-Guevara, A R. Tejedor, J R. Espinosa
(2025)
(DOI: 10.1101/2025.03.26.645197)
On the physical origins of reduced ionic conductivity in nanoconfined electrolytes
KD Fong, CP Grey, A Michaelides
– ACS Nano
(2025)
19,
13191
(DOI: 10.1021/acsnano.4c18956)
Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride
Y Chen, H Chen, N Bogdanov, K Yu, A Alavi, E Wang, J Chen
– Physical Review Research
(2025)
7,
l012079
(DOI: 10.1103/physrevresearch.7.l012079)
Efficient exploration of reaction pathways using reaction databases and active learning
D Kuryla, G Csányi, ACT van Duin, A Michaelides
– Journal of Chemical Physics
(2025)
162,
114122
(DOI: 10.1063/5.0235715)
On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
S Lambie, D Kats, D Usvyat, A Alavi
– Journal of Chemical Physics
(2025)
162,
114112
(DOI: 10.1063/5.0246763)
Interfacial and density fluctuations in a lattice model of motility-induced phase separation
L Yao, RL Jack
– Journal of Chemical Physics
(2025)
162,
114902
(DOI: 10.1063/5.0253530)
Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organisation
L Tamon, Z Fahmi, J Ashford, R Collepardo-Guevara, A Sahakyan
(2025)
(DOI: 10.1101/2025.03.16.643527)
Molecular insights on the mechanism of<i>α</i><sub>1</sub>-antitrypsin condensate formation and maturation
I Sanchez-Burgos, A Tejedor, R Collepardo-Guevara, JB de la Serna, J Espinosa
(2025)
(DOI: 10.1101/2025.03.11.642656)
Linker histone H1 functions as a liquid-like glue to organize chromatin in living human cells
M Shimazoe, C Phillips, J Huertas, S Ide, S Tamura, S Farr, SS Ashwin, M Sasai, R Collepardo-Guevara, K Maeshima
(2025)
(DOI: 10.1101/2025.03.05.641622)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, S Aureli, F Ballabio, M Bernetti, L Bonati, SGH Brookes, ZF Brotzakis, R Capelli, M Ceriotti, K-T Chan, P Cossio, S Dasetty, D Donadio, B Ensing, AL Ferguson, G Fraux, JD Gale, FL Gervasio, T Giorgino, NSM Herringer, GM Hocky, SE Hoff, M Invernizzi, O Languin-Cattoën, V Leone, V Limongelli, O Lopez-Acevedo, F Marinelli, P Febrer Martinez, M Masetti, S Mehdi, A Michaelides, MH Murtada, M Parrinello, PM Piaggi, A Pietropaolo, F Pietrucci, S Pipolo, C Pritchard, P Raiteri, S Raniolo, D Rapetti, V Rizzi, J Rydzewski, M Salvalaglio, C Schran, A Seal, A Shayesteh Zadeh, TFD Silva, V Spiwok, G Stirnemann, D Sucerquia, P Tiwary, O Valsson, M Vendruscolo, GA Voth, AD White, J Wu
– Journal of Chemical Physics
(2025)
162,
092501
(DOI: 10.1063/5.0251501)
Effect of Cooling Rate and Molecular Weight on the Nonisothermal Crystallization of Polyethylene
T Hao, X Li, DJ Wales, Y Ming, Y Nie, Z Zhou, D Yan
– Journal of Applied Polymer Science
(2025)
142,
(DOI: 10.1002/app.56936)
Defects induce phase transition from dynamic to static rippling in graphene
FL Thiemann, C Scalliet, EA Müller, A Michaelides
– Proceedings of the National Academy of Sciences
(2025)
122,
e2416932122
(DOI: 10.1073/pnas.2416932122)
Compositional control of ageing kinetics in TDP-43 condensates
N Espejo, A Feito, I Sanchez-Burgos, A Garaizar, M Conde, A Rey, A Castro, R Collepardo-Guevara, A Tejedor, J Espinosa
(2025)
(DOI: 10.1101/2025.02.21.639421)
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
P Adam Wesołowski, B Yang, AJ Davolio, EJ Woods, P Pracht, KK Bojarski, K Wierbiłowicz, MC Payne, DJ Wales
– Journal of Chemical Theory and Computation
(2025)
21,
2736
(DOI: 10.1021/acs.jctc.4c01623)
Cold-induced nucleosome dynamics linked to silencing of Arabidopsis FLC
M Montez, D Zhu, J Huertas Martin, MJ Maristany, B Rutjens, M Nielsen, R Collepardo-Guevara, C Dean
(2025)
(DOI: 10.1101/2025.02.17.638618)

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