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Adrian E. Roitberg
Researcher at University of Florida
Publications - 216
Citations - 23196
Adrian E. Roitberg is an academic researcher from University of Florida. The author has contributed to research in topics: Molecular dynamics & Excited state. The author has an hindex of 54, co-authored 205 publications receiving 18991 citations. Previous affiliations of Adrian E. Roitberg include University of California, San Diego & Facultad de Ciencias Exactas y Naturales.
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Journal ArticleDOI
Comparison of multiple Amber force fields and development of improved protein backbone parameters.
Viktor Hornak,Robert Abel,Asim Okur,Bentley Strockbine,Adrian E. Roitberg,Carlos Simmerling,Carlos Simmerling +6 more
TL;DR: An effort to improve the φ/ψ dihedral terms in the ff99 energy function achieves a better balance of secondary structure elements as judged by improved distribution of backbone dihedrals for glycine and alanine with respect to PDB survey data.
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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.
Bill R. Miller,T. Dwight McGee,Jason M. Swails,Nadine Homeyer,Holger Gohlke,Adrian E. Roitberg +5 more
TL;DR: MMPBSA.py is a program written in Python for streamlining end-state free energy calculations using ensembles derived from molecular dynamics or Monte Carlo simulations, including the Poisson-Boltzmann Model and several implicit solvation models.
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ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
TL;DR: In this article, the authors demonstrate how a deep neural network trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecules, which is called ANI-ME (Accurate NeurAl networK engINE for Molecular Energies).
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Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning.
TL;DR: Since no significant difference in kinetics or thermodynamics is observed by the use of fast HMR trajectories, further evidence is provided that long-time-step HMR MD simulations are a viable tool for accelerating molecular dynamics simulations for molecules of biochemical interest.
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Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz
TL;DR: The first use of pulsed terahertz spectroscopy to examine low-frequency collective vibrational modes of biomolecules was reported in this paper, which indicated that a large number of the lowfrequency collective modes for these systems are IR active.