Adrián E. Roitberg
Consejo Nacional de Investigaciones Científicas y Técnicas(AR)Universidad de Buenos Aires(AR)University of Florida(US)Instituto de Química y Fisicoquímica Biológicas(AR)University of Bergen(NO)Fundación Ciencias Exactas y Naturales(AR)
Publications by Year
Research Areas
Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science, Computational Drug Discovery Methods, Advanced Chemical Physics Studies
Most-Cited Works
- → Comparison of multiple Amber force fields and development of improved protein backbone parameters(2006)7,008 cited
- → MMPBSA.py: An Efficient Program for End-State Free Energy Calculations(2012)4,332 cited
- → ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost(2017)1,981 cited
- → AmberTools(2023)1,636 cited
- → Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning(2015)1,462 cited
- → Less is more: Sampling chemical space with active learning(2018)823 cited
- → QSAR without borders(2020)