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Adrián E. Roitberg

Researcher Next ID · RN-010274

Researcher · Biochemistry, Genetics and Molecular Biology

Consejo Nacional de Investigaciones Científicas y Técnicas

, Argentina

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Not currently recruitingFunding unknown
Works count
320
Citation count
35,158
H-index
66
i10-index
179

Research interests

Biochemistry, Genetics and Molecular Biology
Physics and Astronomy
Materials Science
Computer Science
Protein Structure and Dynamics
Spectroscopy and Quantum Chemical Studies
Machine Learning in Materials Science
Computational Drug Discovery Methods
Advanced Chemical Physics Studies

Publications

  • AmberTools

    Journal of Chemical Information and Modeling · 2023 · 10.1021/acs.jcim.3c01153

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

    Chemical Science · 2017 · 10.1039/c6sc05720a

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

    Journal of Chemical Theory and Computation · 2015 · 10.1021/ct5010406

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

    Journal of Chemical Theory and Computation · 2012 · 10.1021/ct300418h

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

    Proteins Structure Function and Bioinformatics · 2006 · 10.1002/prot.21123

Current projects

    No projects listed.