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Yusuf Hamied Department of Chemistry

 
Optimal dimensionality reduction of Markov chains using graph transformation.
D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– The Journal of chemical physics
(2020)
153,
244108
Energy Landscapes for Electronic Structure
HGA Burton, DJ Wales
– Journal of chemical theory and computation
(2020)
acs.jctc.0c00772
Systematic analysis of protein targets associated with adverse events of drugs from clinical trials and postmarketing reports
IA Smit, AM Afzal, CHG Allen, F Svensson, T Hanser, A Bender
– Chemical research in toxicology
(2020)
acs.chemrestox.0c00294
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
E Moerman, D Furman, DJ Wales
– Journal of chemical theory and computation
(2020)
17,
497
New Associations between Drug-Induced Adverse Events in Animal Models and Humans Reveal Novel Candidate Safety Targets.
KA Giblin, D Basili, AM Afzal, L Rosenbrier-Ribeiro, N Greene, I Barrett, SJ Hughes, A Bender
– Chem Res Toxicol
(2020)
acs.chemrestox.0c00311
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet.
A Bender, I Cortés-Ciriano
– Drug discovery today
(2020)
Electronic correlations and magnetic interactions in infinite-layer NdNiO2
VM Katukuri, NA Bogdanov, O Weser, J Van Den Brink, A Alavi
– Physical Review B
(2020)
102,
241112
The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
K Ghanem, K Guther, A Alavi
– The Journal of Chemical Physics
(2020)
153,
224115
Electric field based Poisson-Boltzmann: Treating mobile charge as polarization
M Sprik
– arxiv.org/abs/2012.02988
(2020)
Numerical method for computing the free energy of glasses
HA Vinutha, D Frenkel
– Physical Review E
(2020)
102,
063303
A Stochastic Approach to Unitary Coupled Cluster
M-A Filip, AJW Thom
– The Journal of chemical physics
(2020)
153,
214106
The color center singlet state of oxygen vacancies in TiO2.
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
– J Chem Phys
(2020)
153,
204704
Continuum model of the simple dielectric fluid: Consistency between density based and continuum mechanics methods
M Sprik
– arxiv.org/abs/2011.05052
(2020)
Nucleosome plasticity is a critical element of chromatin liquid–liquid phase separation and multivalent nucleosome interactions
S Farr, E Woods, J Joseph, A Garaizar, R Collepardo-Guevara
(2020)
Eliminating the wave-function singularity for ultracold atoms by a similarity transformation
P Jeszenszki, U Ebling, H Luo, A Alavi, J Brand
– Physical Review Research
(2020)
2,
043270
Towards a Holomorphic Density Functional Theory
RA Zarotiadis, HGA Burton, AJW Thom
– J Chem Theory Comput
(2020)
16,
7400
Extraction and Integration of Genetic Networks from Short-Profile Omic Data Sets
J Iacovacci, A Peluso, T Ebbels, M Ralser, RC Glen
– Metabolites
(2020)
10,
435
Quantum-mechanical exploration of the phase diagram of water
A Reinhardt, B Cheng
– Nature Communications
(2020)
Targeted modulation of protein liquid-liquid phase separation by evolution of amino-acid sequence
S Lichtinger, A Garaizar, R Collepardo-Guevara, A Reinhardt
– bioRxiv
(2020)
DNA binds to a specific site of the adhesive blood-protein von Willebrand factor guided by electrostatic interactions
A Sandoval-Pérez, RML Berger, A Garaizar, SE Farr, MA Brehm, G König, SW Schneider, R Collepardo-Guevara, V Huck, JO Rädler, C Aponte-Santamaría
– Nucleic Acids Res
(2020)
48,
gkaa988-