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Andrew D. White
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Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
4142019
Sequence, structure, and function of peptide self-assembled monolayers
AK Nowinski, F Sun, AD White, AJ Keefe, S Jiang
Journal of the American Chemical Society 134 (13), 6000-6005, 2012
2882012
Functionalizable and ultra stable nanoparticles coated with zwitterionic poly (carboxybetaine) in undiluted blood serum
W Yang, L Zhang, S Wang, AD White, S Jiang
Biomaterials 30 (29), 5617-5621, 2009
2792009
Difference in hydration between carboxybetaine and sulfobetaine
Q Shao, Y He, AD White, S Jiang
The Journal of Physical Chemistry B 114 (49), 16625-16631, 2010
2332010
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
2202019
Chemcrow: Augmenting large-language models with chemistry tools
AM Bran, S Cox, AD White, P Schwaller
arXiv preprint arXiv:2304.05376, 2023
1272023
Decoding nonspecific interactions from nature
AD White, AK Nowinski, W Huang, AJ Keefe, F Sun, S Jiang
Chemical Science 3 (12), 3488-3494, 2012
1162012
Efficient and minimal method to bias molecular simulations with experimental data
AD White, GA Voth
Journal of chemical theory and computation 10 (8), 3023-3030, 2014
1112014
Biologically inspired stealth peptide-capped gold nanoparticles
AK Nowinski, AD White, AJ Keefe, S Jiang
Langmuir 30 (7), 1864-1870, 2014
1022014
Model agnostic generation of counterfactual explanations for molecules
GP Wellawatte, A Seshadri, AD White
Chemical science 13 (13), 3697-3705, 2022
852022
Local and bulk hydration of zwitterionic glycine and its analogues through molecular simulations
A White, S Jiang
The Journal of Physical Chemistry B 115 (4), 660-667, 2011
822011
SELFIES and the future of molecular string representations
M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ...
Patterns 3 (10), 2022
812022
Can parked cars and carbon taxes create a profit? The economics of vehicle-to-grid energy storage for peak reduction
GM Freeman, TE Drennen, AD White
Energy Policy 106, 183-190, 2017
622017
Designing free energy surfaces that match experimental data with metadynamics
AD White, JF Dama, GA Voth
Journal of Chemical Theory and Computation 11 (6), 2451-2460, 2015
562015
Assessment of chemistry knowledge in large language models that generate code
AD White, GM Hocky, HA Gandhi, M Ansari, S Cox, GP Wellawatte, ...
Digital Discovery 2 (2), 368-376, 2023
53*2023
Free energy of solvated salt bridges: A simulation and experimental study
AD White, AJ Keefe, JR Ella-Menye, AK Nowinski, Q Shao, J Pfaendtner, ...
The Journal of Physical Chemistry B 117 (24), 7254-7259, 2013
512013
Different effects of zwitterion and ethylene glycol on proteins
Q Shao, Y He, AD White, S Jiang
The Journal of chemical physics 136 (22), 2012
502012
Screening nonspecific interactions of peptides without background interference
AJ Keefe, KB Caldwell, AK Nowinski, AD White, A Thakkar, S Jiang
Biomaterials 34 (8), 1871-1877, 2013
472013
A Directly Functionalizable Surface Platform for Protein Arrays in Undiluted Human Blood Plasma
ND Brault, AD White, AD Taylor, Q Yu, S Jiang
Analytical Chemistry 85 (3), 1447-1453, 2013
462013
Predicting Chemical Shifts with Graph Neural Networks
Z Yang, M Chakraborty, AD White
Chemical Science, 2021
442021
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Articles 1–20