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
Comparison of multiple Amber force fields and development of improved protein backbone parameters.
Viktor Hornak;Robert Abel;Asim Okur;Bentley Strockbine.
Proteins (2006)
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.
Bill R. Miller;T. Dwight McGee;Jason M. Swails;Nadine Homeyer.
Journal of Chemical Theory and Computation (2012)
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
Justin S Smith;Olexandr Isayev;Adrian E Roitberg.
Chemical Science (2017)
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.
Chemical Physics Letters (2000)
All-Atom Structure Prediction and Folding Simulations of a Stable Protein
Carlos Simmerling;Bentley Strockbine;Adrian E. Roitberg.
Journal of the American Chemical Society (2002)
Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning.
Chad W. Hopkins;Scott Le Grand;Ross C. Walker;Adrian E. Roitberg.
Journal of Chemical Theory and Computation (2015)
Smaller and Faster: The 20-Residue Trp-Cage Protein Folds in 4 μs
Linlin Qiu;Suzette A. Pabit;Adrian E. Roitberg;Stephen J. Hagen.
Journal of the American Chemical Society (2002)
Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
Vladimiro Mujica;Mathieu Kemp;Adrian Roitberg;Mark Ratner.
Journal of Chemical Physics (1996)
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.
Nature Communications (2019)
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.
Journal of Chemical Physics (1999)
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Los Alamos National Laboratory
National University of Cuyo
Northwestern University
National University of Cuyo
Stony Brook University
The University of Texas at Austin
Hebrew University of Jerusalem
University of Florida
University of North Carolina at Chapel Hill
Rutgers, The State University of New Jersey
French Institute for Research in Computer Science and Automation - INRIA
Micron (United States)
University of Alcalá
University of Perugia
Taipei Medical University
University of Trieste
California Institute of Technology
Ghent University
University of Vienna
University of Waterloo
University of Arizona
VA Palo Alto Health Care System
Washington University in St. Louis
University of Edinburgh
University of Tübingen
University of Saskatchewan