Toward Understanding “the Ways” of Allosteric Drugs

Por Amaro, Rommie E.
Publicado no ACS Cent Sci (2017)

Elements of Nucleotide Specificity in the Trypanosoma brucei Mitochondrial RNA Editing Enzyme RET2

Por Demir, Özlem, Amaro, Rommie E.
Publicado em 2012

Multistructural hot spot characterization with FTProd

Por Votapka, Lane, Amaro, Rommie E.
Publicado em 2013

Discovery and design of DNA and RNA ligase inhibitors in infectious microorganisms

Por Swift, Robert V., Amaro, Rommie E.
Publicado em 2009

Emerging Methods for Ensemble-Based Virtual Screening

Por Amaro, Rommie E., Li, Wilfred W.
Publicado em 2010

Modeling the pharmacodynamics of passive membrane permeability

Por Swift, Robert V., Amaro, Rommie E.
Publicado em 2011

Molecular-level simulation of Pandemic Influenza Glycoproteins

Por Amaro, Rommie E., Li, Wilfred W.
Publicado em 2012

Back to the Future: Can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?

Por Swift, Robert V., Amaro, Rommie E.
Publicado em 2013

WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets

Por Durrant, Jacob D, Amaro, Rommie E
Publicado em 2014

LipidWrapper: An Algorithm for Generating Large-Scale Membrane Models of Arbitrary Geometry

Por Durrant, Jacob D., Amaro, Rommie E.
Publicado em 2014

Machine-Learning Techniques Applied to Antibacterial Drug Discovery

Por Durrant, Jacob D., Amaro, Rommie E.
Publicado no Chem Biol Drug Des (2015)

Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning

Por Votapka, Lane W., Amaro, Rommie E.
Publicado no PLoS Comput Biol (2015)

Molecular Simulations of Aromatase Reveal New Insights Into the Mechanism of Ligand Binding

Por Park, Jiho, Czapla, Luke, Amaro, Rommie E.
Publicado em 2013

Molecular Dynamics Analysis of Antibody Recognition and Escape by Human H1N1 Influenza Hemagglutinin

Por Ieong, Pek, Amaro, Rommie E., Li, Wilfred W.
Publicado no Biophys J (2015)

Two Relations to Estimate Membrane Permeability Using Milestoning

Por Votapka, Lane W., Lee, Christopher T., Amaro, Rommie E.
Publicado no J Phys Chem B (2016)

Full-length p53 Tetramer Bound to DNA and Its Quaternary Dynamics

Por Demir, Özlem, Ieong, Pek U, Amaro, Rommie E.
Publicado no Oncogene (2016)

A Comparative Study of the Structural Dynamics of Four Terminal Uridylyl Transferases

Por Cheng, Kevin J., Demir, Özlem, Amaro, Rommie E.
Publicado no Genes (Basel) (2017)

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

Por Amaro, Rommie E., Baron, Riccardo, McCammon, J. Andrew
Publicado em 2008

MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein−Protein Interface

Por Wong, Sergio, Amaro, Rommie E., McCammon, J. Andrew
Publicado em 2009

AutoGrow: A Novel Algorithm for Protein Inhibitor Design

Por Durrant, Jacob, Amaro, Rommie E., McCammon, J. Andrew
Publicado em 2009