HTMD: High-Throughput Molecular Dynamics for Molecular Discovery.
By Stefan Doerr, M. Harvey, Frank No'e, G. de Fabritiis. Journal of Chemical Theory and Computation, 2016
416 citations recorded by the source corpus.
Subfields: Materials Chemistry, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/a8cc3fe9ba3f1ad4ab9658d9ab760c1410956747
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Materials Chemistry
- Frank No'e
- Hao Wu
- Luca Pasquali
- Andreas Mardt
- Steven L. Brunton
- Cecilia Clementi
- K. Müller
- Alexandre Tkatchenko
In Molecular Biology
- Hao Wu
- Frank No'e
- Luca Pasquali
- Andreas Mardt
- Cecilia Clementi
- Steven L. Brunton
- K. Müller
- Alexandre Tkatchenko
Citations in the corpus
- Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery (2020, neutral): “Much work has been done to expose BFE calculations to a broader audience through graphical user interfaces, 61,62 work fl ow tools, 63,64 and integration with powerful molecular operating environments.”
- VAMPnets for deep learning of molecular kinetics (2017, background): “(2)– (4) and A k k(2)F1⁄4 n 1 P i;j A 2 ij is the Frobenius norm of n × n matrix A.”