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projects:tauramddescription [2020/07/21 13:30] kokhadmin [RAMD and its applications (using the implementation in NAMD) are described in:] |
projects:tauramddescription [2020/07/21 13:30] kokhadmin [RAMD and its applications (using the implementation in Gromacs) are described in:] |
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| =====References===== | =====References===== | ||
| ====RAMD and its applications (using the implementation in Gromacs) are described in:==== | ====RAMD and its applications (using the implementation in Gromacs) are described in:==== | ||
| - | * Kokh DB et. al. A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories. **arXiv** 2020 | + | * Kokh DB et. al. A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories. **arXiv** 2020 [[https://arxiv.org/abs/2006.11066| arXiv:2006.11066]] |
| - | [[https://arxiv.org/abs/2006.11066| arXiv:2006.11066]] | + | |
| ====RAMD and its applications (using the implementation in NAMD) are described in:==== | ====RAMD and its applications (using the implementation in NAMD) are described in:==== | ||
| * Kokh DB et. al. Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times. Front. Mol. Biosci. 2019 [[https://www.frontiersin.org/articles/10.3389/fmolb.2019.00036/full|DOI: 10.1021/acs.jctc.8b00230]] | * Kokh DB et. al. Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times. Front. Mol. Biosci. 2019 [[https://www.frontiersin.org/articles/10.3389/fmolb.2019.00036/full|DOI: 10.1021/acs.jctc.8b00230]] | ||
