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Recent Publications from the Theory Research Interest Group

Predicting heterogeneous ice nucleation with a data-driven approach.
M Fitzner, P Pedevilla, A Michaelides
– Nature Communications
(2020)
11,
4777
(DOI: 10.1038/s41467-020-18605-3)
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 Research
(2020)
(DOI: 10.1093/nar/gkaa988)
Targeted modulation of protein liquid-liquid phase separation by evolution of amino-acid sequence
SM Lichtinger, A Garaizar, R Collepardo-Guevara, A Reinhardt
– bioRxiv
(2020)
(DOI: 10.1101/2020.10.20.347542)
Expansion of Intrinsically Disordered Proteins Increases the Range of Stability of Liquid-Liquid Phase Separation.
A Garaizar, I Sanchez-Burgos, R Collepardo-Guevara, JR Espinosa
– Molecules
(2020)
25,
4705
(DOI: 10.3390/molecules25204705)
Theory and implementation of a novel stochastic approach to coupled cluster.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of Chemical Physics
(2020)
153,
144117
(DOI: 10.1063/5.0026513)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
FL Thiemann, P Rowe, EA Müller, A Michaelides
– The Journal of Physical Chemistry C
(2020)
124,
acs.jpcc.0c05831
(DOI: 10.1021/acs.jpcc.0c05831)
Rare events and first passage time statistics from the energy landscape
TD Swinburne, D Kannan, DJ Sharpe, DJ Wales
– The Journal of chemical physics
(2020)
153,
134115
(DOI: 10.1063/5.0016244)
The Ground State Electronic Energy of Benzene
JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, S Lee, DS Levine, I Magoulas, J Shen, NM Tubman, KB Whaley, E Xu, Y Yao, N Zhang, A Alavi, GK-L Chan, M Head-Gordon, W Liu, P Piecuch, S Sharma, SL Ten-No, CJ Umrigar, J Gauss
– The journal of physical chemistry letters
(2020)
11,
8922
(DOI: 10.1021/acs.jpclett.0c02621)
The consequences of lipid remodelling of adipocyte membranes being functionally distinct from lipid storage in obesity
K-D Liu, A Acharjee, C Hinz, S Liggi, A Murgia, J Denes, MK Gulston, X Wang, Y Chu, JA West, RC Glen, LD Roberts, AJ Murray, JL Griffin
– Journal of Proteome Research
(2020)
19,
3919
(DOI: 10.1021/acs.jproteome.9b00894)
Fragility and correlated dynamics in supercooled liquids
A Banerjee, DJ Wales
– The Journal of Chemical Physics
(2020)
153,
124501
(DOI: 10.1063/5.0015091)
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling
DF Burke, RG Mantell, CE Pitt, DJ Wales
– Frontiers in Chemistry
(2020)
8,
575195
(DOI: 10.3389/fchem.2020.575195)
Computing the Heat Conductivity of Fluids from Density Fluctuations.
B Cheng, D Frenkel
– Phys Rev Lett
(2020)
125,
130602
(DOI: 10.1103/physrevlett.125.130602)
JCP Emerging Investigator Special Collection 2019.
MD Ediger, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, DR Reichman, CD Sherrill, Q Shi, JE Straub, C Vega, L-S Wang, EC Brigham, T Lian
– The Journal of Chemical Physics
(2020)
153,
110402
(DOI: 10.1063/5.0021946)
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions.
LH Mervin, AM Afzal, O Engkvist, A Bender
– Journal of Chemical Information and Modeling
(2020)
acs.jcim.0c00476
(DOI: 10.1021/acs.jcim.0c00476)
Chemical physics of materials.
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
– The Journal of chemical physics
(2020)
153,
100402
(DOI: 10.1063/5.0026818)
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
– J Chem Theory Comput
(2020)
16,
5586
(DOI: 10.1021/acs.jctc.0c00468)
Archetypal landscapes for deep neural networks.
PC Verpoort, AA Lee, DJ Wales
– Proc Natl Acad Sci U S A
(2020)
117,
21857
(DOI: 10.1073/pnas.1919995117)
Topological Ring-Currents and Bond-Currents in Hexaanionic Altans and Iterated Altans of Corannulene and Coronene
TK Dickens, RB Mallion
– The journal of physical chemistry. A
(2020)
124,
7973
(DOI: 10.1021/acs.jpca.0c04606)
Using Molecular Simulation to Compute Transport Coefficients of Molecular Gases.
X Wang, S Ramírez-Hinestrosa, D Frenkel
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2020)
124,
7636
(DOI: 10.1021/acs.jpcb.0c04462)
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
J Guo, L Zhou, A Zen, A Michaelides, X Wu, E Wang, L Xu, J Chen
– Physical review letters
(2020)
125,
106001
(DOI: 10.1103/physrevlett.125.106001)

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