Rommie E Amaro

发表

AutoGrow: A Novel Algorithm for Protein Inhibitor Design

Rommie E. Amaro, J Andrew McCammon, Jacob D Durrant, 2009, Chemical biology & drug design.

Frontiers in CryoEM Modeling

Giulia Palermo, Rommie E Amaro, Yuji Sugita, 2019, J. Chem. Inf. Model..

Determinants of Oligonucleotide Selectivity of APOBEC3B

Rommie E. Amaro, Rommie E Amaro, Jeffrey R Wagner, 2018, J. Chem. Inf. Model..

Molecular docking to flexible targets.

Robert V. Swift, Rommie E. Amaro, Rommie E Amaro, 2015, Methods in molecular biology.

Teach-Discover-Treat (TDT): collaborative computational drug discovery for neglected diseases.

Rommie E Amaro, Johanna M Jansen, Wendy Cornell, 2012, Journal of molecular graphics & modelling.

ENRI: A tool for selecting structure‐based virtual screening target conformations

Volkhard Helms, Siti Azma Jusoh, Rommie E. Amaro, 2017, Chemical biology & drug design.

Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics.

Rommie E. Amaro, David Baker, Rommie E Amaro, 2019, Journal of chemical theory and computation.

A Celebration of Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Habibah A Wahab, 2019, J. Chem. Inf. Model..

Exploring residue component contributions to dynamical network models of allostery.

Zaida Luthey-Schulten, Rommie E. Amaro, John Eargle, 2012, Journal of chemical theory and computation.

Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach

Rommie E. Amaro, Rommie E Amaro, Surl-Hee Ahn, 2020, J. Chem. Inf. Model..

Computational chemistry and drug discovery: a call to action.

Rommie E Amaro, W Patrick Walters, Johanna M Jansen, 2012, Future medicinal chemistry.

Drug Discovery Gets a Boost from Data Science.

Rommie E Amaro, R. Amaro, 2016, Structure.

Multiscale simulation approaches to modeling drug-protein binding.

Adrian J Mulholland, Rommie E. Amaro, Rommie E Amaro, 2020, Current opinion in structural biology.

Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach.

Rommie E Amaro, Benjamin R Jagger, Anupam Anand Ojha, 2020, Journal of chemical theory and computation.

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

Lei Huang, Mahidhar Tatineni, Carlos Simmerling, 2020, bioRxiv.

Editorial overview: Theory and simulation: Tools for solving the insolvable.

Rommie E Amaro, Manju Bansal, 2014, Current opinion in structural biology.

Rational Prediction with Molecular Dynamics for Hit Identification

Robert V. Swift, Rommie E. Amaro, Rommie E Amaro, 2012, Current topics in medicinal chemistry.

Faces of Contemporary CryoEM Information and Modeling

Giulia Palermo, Rommie E Amaro, Yuji Sugita, 2020, J. Chem. Inf. Model..

An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes.

Rommie E. Amaro, Andrea Cavalli, Rommie E Amaro, 2019, Journal of chemical theory and computation.

An Open-Source Mesh Generation Platform for Biophysical Modeling Using Realistic Cellular Geometries

Rommie E Amaro, Padmini Rangamani, J Andrew McCammon, 2020, Biophysical journal.

Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Habibah A Wahab, 2018, J. Chem. Inf. Model..

A Kepler Workflow Tool for Reproducible AMBER GPU Molecular Dynamics.

Ilkay Altintas, Rommie E Amaro, Shweta Purawat, 2017, Biophysical journal.

A multiscale coarse-grained model of the SARS-CoV-2 virion

Rommie E. Amaro, Gregory A Voth, Lorenzo Casalino, 2020, bioRxiv.

Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.

Shuai Liu, Chenghua Shao, Rommie E Amaro, 2019, Structure.

Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry

Zoe Cournia, Rommie E Amaro, Kenneth M Merz, 2020, J. Chem. Inf. Model..

Ensemble Docking in Drug Discovery.

Rommie E. Amaro, J Andrew McCammon, Rommie E Amaro, 2018, Biophysical journal.

A demonstration of modularity, reuse, reproducibility, portability and scalability for modeling and simulation of cardiac electrophysiology using Kepler Workflows

Kevin R. DeMarco, Ilkay Altintas, Rommie E. Amaro, 2019, PLoS Comput. Biol..

POVME 3.0: Software for Mapping Binding Pocket Flexibility.

Rommie E. Amaro, Rommie E Amaro, Jesper Sørensen, 2017, Journal of chemical theory and computation.

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

Shantenu Jha, Mahidhar Tatineni, John D. McCalpin, 2021, Int. J. High Perform. Comput. Appl..

Molecular dynamics analysis of antibody recognition and escape by human H1N1 influenza hemagglutinin.

Rommie E. Amaro, Rommie E Amaro, Wilfred W. Li, 2015, Biophysical journal.

Multiscale Methods in Drug Design Bridge Chemical and Biological Complexity in the Search for Cures.

Adrian J Mulholland, Rommie E. Amaro, Rommie E Amaro, 2018, Nature reviews. Chemistry.

Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble

David Ozonoff, Sandor Vajda, Rommie E Amaro, 2008, Chemical biology & drug design.

Machine‐Learning Techniques Applied to Antibacterial Drug Discovery

Rommie E. Amaro, Jacob D Durrant, Rommie E Amaro, 2015, Chemical biology & drug design.

Rapid Chagas Disease Drug Target Discovery Using Directed Evolution in Drug-Sensitive Yeast.

Rommie E. Amaro, Jacob D Durrant, Rommie E Amaro, 2017, ACS chemical biology.

A Community Letter Regarding Sharing Biomolecular Simulation Data for COVID-19

Adrian J Mulholland, Rommie E. Amaro, Rommie E Amaro, 2020, J. Chem. Inf. Model..

Distinct glycan topology for avian and human sialopentasaccharide receptor analogues upon binding different hemagglutinins: a molecular dynamics perspective.

Dong Xu, Rommie E. Amaro, J Andrew McCammon, 2009, Journal of molecular biology.

Molecular-level simulation of pandemic influenza glycoproteins.

Rommie E Amaro, Wilfred W. Li, R. Amaro, 2012, Methods in molecular biology.

A network of conserved interactions regulates the allosteric signal in a glutamine amidotransferase.

Rommie E. Amaro, Rommie E Amaro, Anurag Sethi, 2007, Biochemistry.

Computation-guided discovery of influenza endonuclease inhibitors.

Robert V. Swift, Rommie E Amaro, Robert V Swift, 2014, ACS medicinal chemistry letters.

Structural elements in IGP synthase exclude water to optimize ammonia transfer.

Rommie E. Amaro, Rommie E Amaro, V Jo Davisson, 2005, Biophysical journal.

Variable ligand- and receptor-binding hot spots in key strains of influenza neuraminidase

Robert V. Swift, Rommie E Amaro, Lane Votapka, 2012, Journal of molecular and genetic medicine : an international journal of biomedical research.

Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design.

Jung-Hsin Lin, David D L Minh, Rommie E. Amaro, 2007, Journal of the American Chemical Society.

Computational approaches to mapping allosteric pathways.

Rommie E. Amaro, Jacob D Durrant, Rommie E Amaro, 2014, Current opinion in structural biology.

A Reflection on Klaus Schulten.

Rommie E Amaro, 2017, Journal of chemical theory and computation.

Reaction coupling through interdomain contacts in imidazole glycerol phosphate synthase.

Rommie E. Amaro, Rommie E Amaro, V Jo Davisson, 2005, Biochemistry.