Roughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
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34 results for Kirk Jordan
Self-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
Simulation of large molecular systems with electronically-derived forces
- Jony Castangna
- Fausto Martelli
- et al.
- 2021
- Computer Physics Communications
Efficient Algorithm for the Topological Characterization of Worm-like and Branched Micelle Structures from Simulations
- Breanndan O. Conchuir
- Kirk Gardner
- et al.
- 2020
- JCTC
An asynchronous two-level checkpointing method to solve adjoint problems on hierarchical memory spaces
- Debanjan Datta
- David Appelhans
- et al.
- 2018
- Computing in Science and Engineering
Computational topology: Isotopic convergence to a stick knot
- J. Li
- Thomas J. Peters
- et al.
- 2016
- Topology and its Applications
Toward a Standard Protocol for Micelle Simulation
- Michael Johnston
- William C. Swope
- et al.
- 2016
- Journal of Physical Chemistry B
Topological subtleties for molecular movies
- J. Li
- Thomas J. Peters
- et al.
- 2015
- Topology and its Applications
Computational topology for approximations of knots
- J. Li
- Thomas J. Peters
- et al.
- 2014
- Applied General Topology
Isotopic equivalence by Bézier curve subdivision for application to high performance computing
- Kirk E. Jordan
- J. Li
- et al.
- 2014
- Computer Aided Geometric Design