World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
50
Citations
23827
World Ranking
14212
National Ranking
3670

Research.com Recognitions

  • 2011 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 2004 - Fellow of Alfred P. Sloan Foundation

Overview

Nathan A. Baker is affiliated with the Pacific Northwest National Laboratory in the United States. Their research spans several interdisciplinary areas including atomic and molecular physics, optics, artificial intelligence, materials chemistry, and demography.

The scientist's work frequently appears in prominent publication venues, with multiple papers published in arXiv (Cornell University), Academy of Management Proceedings, OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information), and journals such as the Journal of Chemical Theory and Computation and the Journal of the American Chemical Society.

Recent notable papers include:

  • Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation, 2024, Journal of the American Chemical Society
  • Data-driven molecular modeling with the generalized Langevin equation, 2020, Journal of Computational Physics
  • Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States, 2020, Journal of Chemical Theory and Computation
  • Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation, 2024, arXiv (Cornell University)
  • Assessing the impact of technological change on similar occupations: Implications for employment alternatives, 2023, PLoS ONE

The main topics covered in their body of work include:

  • Machine Learning in Materials Science
  • Inorganic Chemistry and Materials
  • Advanced Photocatalysis Techniques
  • Protein Structure and Dynamics
  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Retirement, Disability, and Employment

Frequent coauthors associated with Nathan A. Baker's research include Matthias Troyer, Hongbin Liu, Bo Peng, Karol Kowalski, and Nicholas P. Bauman. These collaborations suggest a strong interdisciplinary approach involving computational chemistry, physics, and materials science.

Nathan A. Baker has been recognized through fellowships, including being awarded the title of Fellow of the American Association for the Advancement of Science (AAAS) in 2011 and Fellow of the Alfred P. Sloan Foundation in 2004.

Best Publications

  • Electrostatics of nanosystems: Application to microtubules and the ribosome

    Nathan A. Baker;David Sept;Simpson Joseph;Michael J. Holst

  • PDB2PQR: an automated pipeline for the setup of Poisson–Boltzmann electrostatics calculations

    Todd J. Dolinsky;Jens E. Nielsen;J. Andrew McCammon;Nathan A. Baker

  • Improvements to the APBS biomolecular solvation software suite.

    Elizabeth Jurrus;Dave Engel;Keith Star;Kyle Monson

  • PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

    Todd J. Dolinsky;Paul Czodrowski;Hui Li;Jens E. Nielsen

  • Improvements to the APBS biomolecular solvation software suite

    Elizabeth Jurrus;Dave Engel;Keith Star;Kyle Monson

  • Improving implicit solvent simulations: a Poisson-centric view.

    Nathan A Baker

  • Adaptive multilevel finite element solution of the Poisson–Boltzmann equation I. Algorithms and examples

    Michael J. Holst;Nathan A. Baker;Feng Wang

  • Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms

    Jason A. Wagoner;Nathan A. Baker

  • Web servers and services for electrostatics calculations with APBS and PDB2PQR

    Samir Unni;Yong Huang;Robert M. Hanson;Malcolm Tobias

  • PROGRESS IN THE PREDICTION OF pKa VALUES IN PROTEINS

    Emil Alexov;Ernest L. Mehler;Nathan Baker;António M. Baptista

  • Poisson-Boltzmann methods for biomolecular electrostatics.

    Nathan A. Baker

  • 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

  • Biomolecular electrostatics and solvation: a computational perspective.

    Pengyu Ren;Jaehun Chun;Dennis G. Thomas;Michael J. Schnieders

  • The physical basis of microtubule structure and stability.

    David Sept;Nathan A. Baker;J. Andrew McCammon

  • Molecular Dynamics Simulations of Asymmetric NaCl and KCl Solutions Separated by Phosphatidylcholine Bilayers: Potential Drops and Structural Changes Induced by Strong Na+-Lipid Interactions and Finite Size Effects

    Sun Joo Lee;Yuhua Song;Nathan A. Baker

  • Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models.

    Garrett B. Goh;Charles Siegel;Abhinav Vishnu;Nathan Oken Hodas

  • A multiscale model linking ion-channel molecular dynamics and electrostatics to the cardiac action potential

    Jonathan R. Silva;Hua Pan;Dick Wu;Ali Nekouzadeh

  • NanoParticle Ontology for cancer nanotechnology research

    Dennis G. Thomas;Rohit V. Pappu;Nathan A. Baker

  • Solvation forces on biomolecular structures: a comparison of explicit solvent and Poisson-Boltzmann models.

    Jason Wagoner;Nathan A. Baker

  • Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum.

    Michael J. Schnieders;Nathan A. Baker;Pengyu Ren;Jay W. Ponder

  • APBSmem: A Graphical Interface for Electrostatic Calculations at the Membrane

    Keith M. Callenberg;Om P. Choudhary;Gabriel L. de Forest;David W. Gohara

  • Finite Element Solution of the Steady-State Smoluchowski Equation for Rate Constant Calculations

    Yuhua Song;Yongjie Zhang;Tongye Shen;Chandrajit L. Bajaj

  • ISA-TAB-Nano: A Specification for Sharing Nanomaterial Research Data in Spreadsheet-based Format

    Dennis G Thomas;Sharon Gaheen;Stacey L Harper;Martin Fritts

  • Bridging implicit and explicit solvent approaches for membrane electrostatics.

    Jung-Hsin Lin;Nathan A. Baker;J. Andrew McCammon

Frequent Co-Authors

J. Andrew McCammon
J. Andrew McCammon University of California, San Diego
Paul H. Schlesinger
Paul H. Schlesinger Washington University in St. Louis
Michael Holst
Michael Holst University of California, San Diego
Guo-Wei Wei
Guo-Wei Wei Michigan State University
Daniel S. Ory
Daniel S. Ory Washington University in St. Louis
Chandrajit L. Bajaj
Chandrajit L. Bajaj The University of Texas at Austin
Nathan Wiebe
Nathan Wiebe University of Toronto
Yongjie Zhang
Yongjie Zhang Carnegie Mellon University
Teresa Head-Gordon
Teresa Head-Gordon University of California, Berkeley
Sriram Krishnamoorthy
Sriram Krishnamoorthy University of California, Santa Barbara

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