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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

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
– The 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
– The 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
– The 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 α1-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)
Defects induce phase transition from dynamic to static rippling in graphene
FL Thiemann, C Scalliet, EA Müller, A Michaelides
– Proc Natl Acad Sci U S A
(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<i>FLC</i>
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)
Energy Landscapes for the Unitary Coupled Cluster Ansatz.
C Boy, M-A Filip, DJ Wales
– Journal of Chemical Theory and Computation
(2025)
21,
1739
(DOI: 10.1021/acs.jctc.4c01667)
Receptor clustering tunes and sharpens the selectivity of multivalent binding.
Z Xie, S Angioletti-Uberti, J Dobnikar, D Frenkel, T Curk
– Proceedings of the National Academy of Sciences
(2025)
122,
e2417159122
(DOI: 10.1073/pnas.2417159122)
Recombinase-Controlled Multiphase Condensates Accelerate Nucleic Acid Amplification and CRISPR-Based Diagnostics
A Homchan, M Patchsung, P Chantanakool, T Wongsatit, W Onchan, D Muengsaen, T Thaweeskulchai, M Tandean, T Sakpetch, S Suraritdechachai, K Aphicho, C Panchai, S Taiwan, N Horthongkham, T Sudyoadsuk, A Reinhardt, C Uttamapinant
– J Am Chem Soc
(2025)
147,
10088
(DOI: 10.1021/jacs.4c11893)
Transcorrelated methods applied to second row elements
M-A Filip, P López Ríos, JP Haupt, EMC Christlmaier, D Kats, A Alavi
– Journal of Chemical Physics
(2025)
162,
064110
(DOI: 10.1063/5.0246422)
Decoding phase separation of prion-like domains through data-driven scaling laws
MJ Maristany, AA Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph
– eLife
(2025)
13,
(DOI: 10.7554/elife.99068.3)

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