Rommie E. Amaro
Orcid: 0000-0002-9275-9553
According to our database1,
Rommie E. Amaro
authored at least 47 papers
between 2008 and 2023.
Collaborative distances:
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Bibliography
2023
J. Chem. Inf. Model., June, 2023
Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations.
J. Chem. Inf. Model., April, 2023
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Int. J. High Perform. Comput. Appl., 2023
Voyager - An Innovative Computational Resource for Artificial Intelligence & Machine Learning Applications in Science and Engineering.
Proceedings of the Practice and Experience in Advanced Research Computing, 2023
2022
SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine.
J. Chem. Inf. Model., 2022
Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry.
J. Chem. Inf. Model., 2022
J. Comput. Aided Mol. Des., 2022
2021
J. Chem. Inf. Model., 2021
Int. J. High Perform. Comput. Appl., 2021
2020
3D mesh processing using GAMer 2 to enable reaction-diffusion simulations in realistic cellular geometries.
PLoS Comput. Biol., 2020
J. Chem. Inf. Model., 2020
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
J. Chem. Inf. Model., 2020
J. Chem. Inf. Model., 2020
Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach.
J. Chem. Inf. Model., 2020
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 2020
J. Comput. Aided Mol. Des., 2020
2019
The Implementation of the Colored Abstract Simplicial Complex and Its Application to Mesh Generation.
ACM Trans. Math. Softw., 2019
A demonstration of modularity, reuse, reproducibility, portability and scalability for modeling and simulation of cardiac electrophysiology using Kepler Workflows.
PLoS Comput. Biol., 2019
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
J. Comput. Aided Mol. Des., 2019
2018
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 2018
2017
Biomedical Big Data Training Collaborative (BBDTC): An effort to bridge the talent gap in biomedical science and research.
J. Comput. Sci., 2017
2016
J. Chem. Inf. Model., 2016
Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2016
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.
J. Chem. Inf. Model., 2016
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.
J. Comput. Aided Mol. Des., 2016
2015
Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.
PLoS Comput. Biol., 2015
A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity.
J. Chem. Inf. Model., 2015
Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands.
J. Chem. Inf. Model., 2015
2014
LipidWrapper: An Algorithm for Generating Large-Scale Membrane Models of Arbitrary Geometry.
PLoS Comput. Biol., 2014
WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.
BMC Bioinform., 2014
Progress towards Automated Kepler Scientific Workflows for Computer-aided Drug Discovery and Molecular Simulations.
Proceedings of the International Conference on Computational Science, 2014
2013
Molecular Simulations of Aromatase Reveal New Insights Into the Mechanism of Ligand Binding.
J. Chem. Inf. Model., 2013
2012
Elements of Nucleotide Specificity in the <i>Trypanosoma brucei</i> Mitochondrial RNA Editing Enzyme RET2.
J. Chem. Inf. Model., 2012
2011
Ensemble-Based Computational Approach Discriminates Functional Activity of p53 Cancer and Rescue Mutants.
PLoS Comput. Biol., 2011
J. Comput. Aided Mol. Des., 2011
2010
A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology.
PLoS Comput. Biol., 2010
2008
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.
J. Comput. Aided Mol. Des., 2008