World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
66
Citations
33713
World Ranking
7142
National Ranking
2124

Research.com Recognitions

  • 2014 - Fellow of the American Chemical Society
  • 2013 - Fellow of American Physical Society (APS) Citation For his contribution to the development of advanced sampling techniques in molecular dynamics, and his involvement in new force fields and computer programs to model biomolecular systems

Overview

Adrian E. Roitberg is affiliated with the University of Florida in the United States. Their research primarily spans the fields of Biochemistry, Genetics and Molecular Biology, with significant contributions in Molecular Biology, Materials Chemistry, Computational Theory and Mathematics, Atomic and Molecular Physics and Optics, and Organic Chemistry.

The scientist's work focuses on several main topics, including:

  • Computational Drug Discovery Methods
  • Machine Learning in Materials Science
  • Protein Structure and Dynamics
  • Spectroscopy and Quantum Chemical Studies
  • Scientific Computing and Data Management
  • Photochemistry and Electron Transfer Studies
  • Axial and Atropisomeric Chirality Synthesis

Roitberg has published extensively, with frequent contributions to the following venues:

  • Journal of Chemical Theory and Computation
  • Journal of Chemical Information and Modeling
  • The Journal of Physical Chemistry B
  • Zenodo (CERN European Organization for Nuclear Research)
  • arXiv (Cornell University)

Some of their recent papers include:

  • AmberTools, 2023, Journal of Chemical Information and Modeling
  • QSAR without borders, 2020, Chemical Society Reviews
  • Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials, 2020, Chemical Reviews
  • Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens, 2020, Journal of Chemical Theory and Computation
  • TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials, 2020, Journal of Chemical Information and Modeling

Frequent co-authors working alongside Roitberg include:

  • Olexandr Isayev
  • R.I. Zubatyuk
  • Justin S. Smith
  • Ignacio Pickering
  • Ion Ghiviriga

Roitberg's career recognitions include being named a Fellow of the American Chemical Society in 2014 and a Fellow of the American Physical Society in 2013. The APS fellowship citation highlights contributions to the development of advanced sampling techniques in molecular dynamics, as well as involvement with new force fields and computer programs for biomolecular system modeling.

Best Publications

  • Comparison of multiple Amber force fields and development of improved protein backbone parameters.

    Viktor Hornak;Robert Abel;Asim Okur;Bentley Strockbine

  • MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.

    Bill R. Miller;T. Dwight McGee;Jason M. Swails;Nadine Homeyer

  • ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

    Justin S Smith;Olexandr Isayev;Adrian E Roitberg

  • Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning.

    Chad W. Hopkins;Scott Le Grand;Ross C. Walker;Adrian E. Roitberg

  • Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz

    A G. Markelz;A G. Markelz;A. E. Roitberg;Edwin J. Heilweil

  • Less is more: Sampling chemical space with active learning

    Justin Steven Smith;Benjamin Tyler Nebgen;Nicholas Edward Lubbers;Olexandr Isayev

  • QSAR without borders

    Eugene N. Muratov;Eugene N. Muratov;Jürgen Bajorath;Robert P. Sheridan;Igor V. Tetko

  • Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

    Justin S. Smith;Justin S. Smith;Benjamin T. Nebgen;Roman Zubatyuk;Roman Zubatyuk;Nicholas Lubbers

  • All-Atom Structure Prediction and Folding Simulations of a Stable Protein

    Carlos Simmerling;Bentley Strockbine;Adrian E. Roitberg

  • Smaller and Faster: The 20-Residue Trp-Cage Protein Folds in 4 μs

    Linlin Qiu;Suzette A. Pabit;Adrian E. Roitberg;Stephen J. Hagen

  • GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.

    Tai-Sung Lee;David S. Cerutti;Dan Mermelstein;Charles Lin

  • Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives

    Christina R Crecca;Adrian E Roitberg

  • Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.

    Tammie R Nelson;Alexander J White;Josiah A Bjorgaard;Andrew E Sifain;Andrew E Sifain

  • Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification

    Vladimiro Mujica;Mathieu Kemp;Adrian Roitberg;Mark Ratner

  • The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description

    S. N. Yaliraki;A. E. Roitberg;C. Gonzalez;V. Mujica

  • Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens.

    Christian Devereux;Justin S. Smith;Kate K. Davis;Kipton Barros

  • ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

    Justin S. Smith;Olexandr Isayev;Adrian E. Roitberg

  • Coherent electron transport through an azobenzene molecule: a light-driven molecular switch.

    C. Zhang;M.-H. Du;H.-P. Cheng;X.-G. Zhang

  • Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

    Jason M. Swails;Darrin M. York;Adrian E. Roitberg

  • TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials.

    Xiang Gao;Farhad Ramezanghorbani;Olexandr Isayev;Justin S. Smith

  • MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS

    Lawrence S. Norris;Mark A. Ratner;Adrian E. Roitberg;Adrian E. Roitberg;R. B. Gerber;R. B. Gerber

  • Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.

    Gustavo de M. Seabra;Ross C. Walker;Marcus Elstner;David A. Case

Frequent Co-Authors

Sergei Tretiak
Sergei Tretiak Los Alamos National Laboratory
Olexandr Isayev
Olexandr Isayev Carnegie Mellon University
Marcelo A. Martí
Marcelo A. Martí University of Buenos Aires
Mark A. Ratner
Mark A. Ratner Northwestern University
Darío A. Estrin
Darío A. Estrin University of Buenos Aires
Carlos Simmerling
Carlos Simmerling Stony Brook University
Ron Elber
Ron Elber The University of Texas at Austin
Ion Ghiviriga
Ion Ghiviriga University of Florida
R. Benny Gerber
R. Benny Gerber Hebrew University of Jerusalem
Eugene N. Muratov
Eugene N. Muratov University of North Carolina at Chapel Hill

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