Standout Papers

Comparison of multiple Amber force fields and development of improved pr... 2000 2026 2008 2017 5.8k
  1. Comparison of multiple Amber force fields and development of improved protein backbone parameters (2006)
    Viktor Horn̆ák, Robert Abel et al. Proteins Structure Function and Bioinformatics
  2. MMPBSA.py: An Efficient Program for End-State Free Energy Calculations (2012)
    Bill R. Miller, T. Dwight McGee et al. Journal of Chemical Theory and Computation
  3. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost (2017)
    Justin S. Smith, Olexandr Isayev et al. Chemical Science
  4. Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning (2015)
    Ross C. Walker, Adrián E. Roitberg et al. Journal of Chemical Theory and Computation
  5. Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz (2000)
    Andrea Markelz, Adrián E. Roitberg et al. Chemical Physics Letters
  6. Less is more: Sampling chemical space with active learning (2018)
    Justin S. Smith, Benjamin Nebgen et al. The Journal of Chemical Physics
  7. All-Atom Structure Prediction and Folding Simulations of a Stable Protein (2002)
    Carlos Simmerling, Adrián E. Roitberg et al. Journal of the American Chemical Society
  8. QSAR without borders (2020)
    Eugene Muratov, Jürgen Bajorath et al. Chemical Society Reviews
  9. Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning (2019)
    Justin S. Smith, Benjamin Nebgen et al. Nature Communications
  10. GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features (2018)
    Tai‐Sung Lee, David S. Cerutti et al. Journal of Chemical Information and Modeling
  11. Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials (2020)
    Tammie Nelson, Alexander White et al. Chemical Reviews
  12. Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens (2020)
    Christian Devereux, Justin S. Smith et al. Journal of Chemical Theory and Computation

Immediate Impact

11 by Nobel laureates 24 from Science/Nature 134 standout
Sub-graph 1 of 19

Citing Papers

Computational design of soluble and functional membrane protein analogues
2024 StandoutNatureNobel
Structural basis for odorant recognition of the insect odorant receptor OR-Orco heterocomplex
2024 StandoutScience
2 intermediate papers

Works of Adrián E. Roitberg being referenced

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
2012 Standout
Comparison of multiple Amber force fields and development of improved protein backbone parameters
2006 Standout
and 3 more

Author Peers

Author Last Decade Papers Cites
Adrián E. Roitberg 12502 4879 6944 195 23.1k
Darrin M. York 20475 5923 6101 249 34.5k
Christopher I. Bayly 17258 4805 5636 75 28.4k
Julian Tirado‐Rives 12765 6007 7321 99 30.4k
J. C. Phillips 12114 8181 7543 218 29.0k
Christophe Chipot 15792 4439 4297 238 23.9k
Giovanni Bussi 13125 4427 5884 99 24.2k
Giovanni Ciccotti 13764 8248 6678 210 28.4k
Piotr Cieplak 26032 6661 7212 124 40.4k
Ulf Ryde 9030 2929 4436 311 18.1k
Thomas E. Cheatham 28408 3586 4777 165 37.9k

All Works

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2026