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Nathan Baker
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Electrostatics of nanosystems: application to microtubules and the ribosome
NA Baker, D Sept, S Joseph, MJ Holst, JA McCammon
Proceedings of the National Academy of Sciences 98 (18), 10037-10041, 2001
82362001
PDB2PQR: an automated pipeline for the setup of Poisson–Boltzmann electrostatics calculations
TJ Dolinsky, JE Nielsen, JA McCammon, NA Baker
Nucleic acids research 32 (suppl_2), W665-W667, 2004
38232004
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations
TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ...
Nucleic acids research 35 (suppl_2), W522-W525, 2007
21202007
Improvements to the APBS biomolecular solvation software suite
E Jurrus, D Engel, K Star, K Monson, J Brandi, LE Felberg, DH Brookes, ...
Protein science 27 (1), 112-128, 2018
19682018
Improving implicit solvent simulations: a Poisson-centric view
NA Baker
Current opinion in structural biology 15 (2), 137-143, 2005
4532005
Adaptive multilevel finite element solution of the Poisson–Boltzmann equation I. Algorithms and examples
M Holst, N Baker, F Wang
Journal of computational chemistry 21 (15), 1319-1342, 2000
3842000
Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms
JA Wagoner, NA Baker
Proceedings of the National Academy of Sciences 103 (22), 8331-8336, 2006
3612006
Web servers and services for electrostatics calculations with APBS and PDB2PQR
S Unni, Y Huang, RM Hanson, M Tobias, S Krishnan, WW Li, JE Nielsen, ...
Journal of Computational Chemistry 32 (7), 1488-1491, 2011
2972011
Progress in the prediction of pKa values in proteins
E Alexov, EL Mehler, N Baker, A M. Baptista, Y Huang, F Milletti, ...
Proteins: structure, function, and bioinformatics 79 (12), 3260-3275, 2011
2902011
Chemception: a deep neural network with minimal chemistry knowledge matches the performance of expert-developed QSAR/QSPR models
GB Goh, C Siegel, A Vishnu, NO Hodas, N Baker
arXiv preprint arXiv:1706.06689, 2017
2842017
Poisson–Boltzmann methods for biomolecular electrostatics
NA Baker
Methods in enzymology 383, 94-118, 2004
2732004
Adaptive multilevel finite element solution of the Poisson–Boltzmann equation II. Refinement at solvent‐accessible surfaces in biomolecular systems
N Baker, M Holst, F Wang
Journal of computational chemistry 21 (15), 1343-1352, 2000
2642000
Biomolecular electrostatics and solvation: a computational perspective
P Ren, J Chun, DG Thomas, MJ Schnieders, M Marucho, J Zhang, ...
Quarterly reviews of biophysics 45 (4), 427-491, 2012
2232012
The physical basis of microtubule structure and stability
D Sept, NA Baker, JA McCammon
Protein science 12 (10), 2257-2261, 2003
1862003
Data-driven parameterization of the generalized Langevin equation
H Lei, NA Baker, X Li
Proceedings of the National Academy of Sciences 113 (50), 14183-14188, 2016
1672016
Workshop report on basic research needs for scientific machine learning: Core technologies for artificial intelligence
N Baker, F Alexander, T Bremer, A Hagberg, Y Kevrekidis, H Najm, ...
USDOE Office of Science (SC), Washington, DC (United States), 2019
1612019
The adaptive multilevel finite element solution of the Poisson-Boltzmann equation on massively parallel computers
NA Baker, D Sept, MJ Holst, JA McCammon
IBM Journal of Research and Development 45 (3.4), 427-438, 2001
1602001
NanoParticle Ontology for cancer nanotechnology research
DG Thomas, RV Pappu, NA Baker
Journal of Biomedical Informatics 44 (1), 59-74, 2010
1572010
Differential geometry based solvation model I: Eulerian formulation
Z Chen, NA Baker, GW Wei
Journal of computational physics 229 (22), 8231-8258, 2010
1562010
A multiscale model linking ion-channel molecular dynamics and electrostatics to the cardiac action potential
JR Silva, H Pan, D Wu, A Nekouzadeh, KF Decker, J Cui, NA Baker, ...
Proceedings of the National Academy of Sciences 106 (27), 11102-11106, 2009
1562009
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Artikler 1–20