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Yusuf Hamied Department of Chemistry

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
Transcorrelated coupled cluster methods. II. Molecular systems.
T Schraivogel, EM Christlmaier, P López Ríos, A Alavi, D Kats
– J Chem Phys
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
Analysing ill-conditioned Markov chains
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philos Trans A Math Phys Eng Sci
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
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, D Wales
Considerably Increased Dynamics of CO–Water Complexes over CO and Water Alone
C Bertram, C Zaum, W Fang, A Michaelides, K Morgenstern
– Nano letters
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
Intermittent relaxation and avalanches in extremely persistent active matter
Y-E Keta, R Mandal, P Sollich, RL Jack, L Berthier
– Soft Matter
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
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
– The Journal of chemical physics
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, J Joseph, R Collepardo-Guevara, D Wales
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
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
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
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
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
D Graf, AJW Thom
Aromatic and arginine content drives multiphasic condensation of protein–RNA mixtures
PY Chew, J Joseph, R Collepardo-Guevara, A Reinhardt