skip to content
Home

Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data.
S Seal, H Yang, M-A Trapotsi, S Singh, J Carreras-Puigvert, O Spjuth, A Bender
– Journal of Cheminformatics
(2023)
15,
56
(DOI: 10.1186/s13321-023-00723-x)
Transcorrelated coupled cluster methods. II. Molecular systems.
T Schraivogel, EM Christlmaier, P López Ríos, A Alavi, D Kats
– J Chem Phys
(2023)
158,
214106
(DOI: 10.1063/5.0151412)
Explaining Blood-Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms.
FMG Cornelissen, G Markert, G Deutsch, M Antonara, N Faaij, I Bartelink, D Noske, WP Vandertop, A Bender, BA Westerman
– J Med Chem
(2023)
(DOI: 10.1021/acs.jmedchem.2c01824)
Analysing ill-conditioned Markov chains
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philos Trans A Math Phys Eng Sci
(2023)
381,
20220245
(DOI: 10.1098/rsta.2022.0245)
Supercomputing modelling ofadvanced materials: preface
CRA Catlow, NH De Leeuw, A Michaelides, SM Woodley
– Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
(2023)
381,
20220252
(DOI: 10.1098/rsta.2022.0252)
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, D Wales
(2023)
(DOI: 10.1101/2023.05.17.541223)
Considerably Increased Dynamics of CO–Water Complexes over CO and Water Alone
C Bertram, C Zaum, W Fang, A Michaelides, K Morgenstern
– Nano letters
(2023)
(DOI: 10.1021/acs.nanolett.3c00158)
Time-Dependent Material Properties of Aging Biomolecular Condensates from Different Viscoelasticity Measurements in Molecular Dynamics Simulations
AR Tejedor, R Collepardo-Guevara, J Ramírez, JR Espinosa
– J Phys Chem B
(2023)
127,
4441
(DOI: 10.1021/acs.jpcb.3c01292)
Intermittent relaxation and avalanches in extremely persistent active matter
Y-E Keta, R Mandal, P Sollich, RL Jack, L Berthier
– Soft Matter
(2023)
(DOI: 10.1039/d3sm00034f)
Theoretical and Data-Driven Approaches for Biomolecular Condensates.
KL Saar, D Qian, LL Good, AS Morgunov, R Collepardo-Guevara, RB Best, TPJ Knowles
– Chem Rev
(2023)
(DOI: 10.1021/acs.chemrev.2c00586)
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
– The Journal of chemical physics
(2023)
158,
184101
(DOI: 10.1063/5.0145767)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, J Joseph, R Collepardo-Guevara, D Wales
(2023)
(DOI: 10.1101/2023.05.05.539523)
TREXIO: A file format and library for quantum chemistry
E Posenitskiy, VG Chilkuri, A Ammar, M Hapka, K Pernal, R Shinde, EJ Landinez Borda, C Filippi, K Nakano, O Kohulák, S Sorella, P de Oliveira Castro, W Jalby, PL Ríos, A Alavi, A Scemama
– J Chem Phys
(2023)
158,
174801
(DOI: 10.1063/5.0148161)
Prediction of Compound Plasma Concentration-Time Profiles in Mice Using Random Forest.
K Handa, P Wright, S Yoshimura, M Kageyama, T Iijima, A Bender
– Molecular Pharmaceutics
(2023)
(DOI: 10.1021/acs.molpharmaceut.3c00071)
pH-dependent water permeability switching and its memory in MoS2 membranes.
CY Hu, A Achari, P Rowe, H Xiao, S Suran, Z Li, K Huang, C Chi, CT Cherian, V Sreepal, PD Bentley, A Pratt, N Zhang, KS Novoselov, A Michaelides, RR Nair
– Nature
(2023)
616,
719
(DOI: 10.1038/s41586-023-05849-4)
Benchmarking causal reasoning algorithms for gene expression-based compound mechanism of action analysis
L Hosseini-Gerami, IA Higgins, DA Collier, E Laing, D Evans, H Broughton, A Bender
– BMC bioinformatics
(2023)
24,
154
(DOI: 10.1186/s12859-023-05277-1)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
(2023)
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
D Graf, AJW Thom
(2023)
Aromatic and arginine content drives multiphasic condensation of protein–RNA mixtures
PY Chew, J Joseph, R Collepardo-Guevara, A Reinhardt
(2023)
(DOI: 10.1101/2023.04.05.535720)

    Study at Cambridge

    About the University

    Research at Cambridge