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ADRIAN E ROITBERG
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Name
Affiliation
Papers
ADRIAN E ROITBERG
Univ Politecn Cataluna, EUETII, Dept Engn Quim, Igualada 08700, Spain
8
Collaborators
Citations
PageRank
26
23
3.56
Referers
Referees
References
108
126
17
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100
126
Publications (8 rows)
Collaborators (26 rows)
Referers (100 rows)
Referees (100 rows)
Title
Citations
PageRank
Year
TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials.
1
0.34
2020
Less Is More: Sampling Chemical Space With Active Learning
8
0.57
2018
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features.
1
0.36
2018
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules.
0
0.34
2017
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem.
4
0.44
2014
Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs.
1
0.36
2014
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type.
0
0.34
2013
A versatile AMBER-Gaussian QM/MM interface through PUPIL.
8
0.81
2008
1