William Dawson
William Dawson
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Cited by
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ...
The Journal of chemical physics 152 (19), 2020
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding
HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ...
Chemical science 12 (41), 13686-13703, 2021
Equilibration and analysis of first-principles molecular dynamics simulations of water
W Dawson, F Gygi
The Journal of chemical physics 148 (12), 2018
ELSI—An open infrastructure for electronic structure solvers
VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ...
Computer Physics Communications 256, 107459, 2020
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese
Journal of chemical theory and computation 13 (10), 4684-4698, 2017
Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems
W Dawson, F Gygi
Journal of chemical theory and computation 11 (10), 4655-4663, 2015
Massively parallel sparse matrix function calculations with NTPoly
W Dawson, T Nakajima
Computer Physics Communications 225, 154-165, 2018
Roadmap on electronic structure codes in the exascale era
V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ...
Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
W Dawson, A Degomme, M Stella, T Nakajima, LE Ratcliff, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (3), e1574, 2022
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese
Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020
Designing a bioremediator: mechanistic models guide cellular and molecular specialization
M Zaccaria, W Dawson, V Cristiglio, M Reverberi, LE Ratcliff, T Nakajima, ...
Current Opinion in Biotechnology 62, 98-105, 2020
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes
B Chan, Y Kawashima, W Dawson, M Katouda, T Nakajima, K Hirao
Journal of chemical theory and computation 15 (2), 1255-1264, 2019
Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP
B Chan, W Dawson, T Nakajima
The Journal of Physical Chemistry A 126 (15), 2397-2406, 2022
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids
B Chan, W Dawson, T Nakajima
The Journal of Physical Chemistry A 126 (13), 2119-2126, 2022
Experimental–theoretical study of laccase as a detoxifier of aflatoxins
M Zaccaria, W Dawson, D Russel Kish, M Reverberi, ...
Scientific Reports 13 (1), 860, 2023
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
B Chan, W Dawson, T Nakajima, K Hirao
The Journal of Physical Chemistry A 125 (49), 10507-10513, 2021
Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures
M Zaccaria, L Genovese, W Dawson, V Cristiglio, T Nakajima, W Johnson, ...
PNAS Nexus 1 (5), pgac180, 2022
Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins
M Zaccaria, W Dawson, DR Kish, M Reverberi, MCB di Patti, M Domin, ...
bioRxiv, 2020.12. 31.424992, 2021
Full quantum mechanical modeling of the enzyme-substrate system: how laccase detoxifies aflatoxin
M Zaccaria, W Dawson, D Kish, M Reverberi, M Domin, L Dellafiora, ...
bioRxiv, 2020.03. 02.973883, 2020
Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
L Genovese, W Dawson, T Nakajima, V Cristiglio, V Vallet, M Masella
The Journal of Chemical Physics 158 (21), 2023
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