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| POSTDOCTORAL FELLOWS | |||||
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Dr. Bianca Fiorillo
Period in the Lab: 2022-2023 Synopsis of Research: Ligand-induced GPCR allostery; Dynamics of alphaIIbbeta3 integrins Current Position and Affiliation: Assistant Professor at the University of Naples Federico II, Naples, Italy |
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Dr. Leslie Salas-Estrada
Period in the Lab: 2020-2023 Synopsis of Research: Generative modeling of kappa opioid antagonists; Molecular mechanisms of metabotropic glutamate receptors; Current Position and Affiliation: Postdoc |
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Dr. Soumyo Sen
Period in the Lab: 2021-2022 Synopsis of Research: Simulations of novel avb3 inhibitors Current Position and Affiliation: Senior Research Investigator, Biocon Bristol Myers Squibb Research & Development Center (BBRC)-Medicinal Chemistry-CADD, Bangalore, India |
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Dr. Aleksandar Spasic
Period in the Lab: 2018-2021 Synopsis of Research: Ligand binding and dynamics of beta3 integrins Current Position and Affiliation: Computational Chemist at WuXi AppTec |
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Dr. Steven Ramsey
Period in the Lab: 2018-2021 Synopsis of Research: Structure-based drug discovery Current Position and Affiliation: Computational Chemist at VantAI |
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Dr. João Marcelo Lamim Ribeiro
Period in the Lab: 2018-2020 Synopsis of Research: Predictions of drug dissociation kinetics from G protein-coupled receptors using machine learning Current Position and Affiliation: Assistant Professor at St. Joseph’s College, Brooklyn, USA |
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Dr. Yuchen Zhou
Period in the Lab: 2018-2020 Synopsis of Research: Binding to and Allosteric Modulation of the mu-opioid receptor by kratom’s alkaloyds Current Position and Affiliation: Staff Scientist @ Paraza Pharma Inc, Montreal, Quebec |
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Dr. Abhijeet Kapoor
Period in the Lab: 2015-2020 Synopsis of Research: Dynamic and Kinetic Elements of GPCR Functional Selectivity Current Position and Affiliation: Bioinformatics Scientist @ National Center for Advancing Translational Sciences (NCATS)
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Dr. Xiaohu Hu
Period in the Lab: 2017-2019 Synopsis of Research: Thermodynamics and kinetics of monovalent and divalent cation binding to GPCRs Current Position and Affiliation: Scientist, Schrödinger, New York |
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Dr. Derya Meral
Period in the Lab: 2015-2018 Synopsis of Research: Thermodynamics and kinetics of activation and dimerization processes of GPCRs Current Position and Affiliation: Data Scientist at Cadent, Philadelphia, USA |
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Dr. Yi Shang
Period in the Lab: 2013-2017 Synopsis of Research: Computer-aided structural studies of beta3 integrin proteins Current Position and Affiliation: Software Engineer at Schrödinger |
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Dr. Yibo Wang
Period in the Lab: 2016-2017 Synopsis of Research: Free energy profiles and kinetics of sodium binding to mu-opioid receptor Current Position and Affiliation: Assistant Professor, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin, China |
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Dr. Sebastian Schneider
Postdoctoral Fellow Period in the Lab: 2013-2016 Synopsis of Research: GPCR ligand binding and kinetics. Current Position and Affiliation: Associate Principal Scientist, Merck, Boston, MA, USAA |
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Dr. Kristen Marino
Period in the Lab: 2015-2017 Synopsis of Research: Self-association of GPCRs Current Position and Affiliation: Senior Scientist at LifeMine Therapeutics, Cambridge, MA, USA |
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Dr. Diego Prada-Gracia
Period in the Lab: 2015-2016 Synopsis of Research: Markov state models analysis of GPCR oligomerization. Current Position and Affiliation: Investigador en Ciencias Médicas; Unidad de Biología Computacional y Diseño de Fármacos; Hospital Infantil de México Federico Gómez; México City, México. |
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Dr. Paola Bisignano
Period in the Lab: 2014-2015 Synopsis of Research: Virtual screening and ligand-based drug discovery Current Position and Affiliation: Research Scientist, Lawrence Livermore National Laboratory, Livermore, CA, USA |
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Dr. Jennifer M. Johnston
Period in the Lab: 2009-2014 Synopsis of Research: Investigating enhanced sampling algorithms for GPCR oligomerization. Current Position and Affiliation: Director, Modeling and Informatics at Merck, New Jersey, USA |
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Dr. Ana Negri
Period in the Lab: 2009-2013 Synopsis of Research: Computational studies of integrin alphaIIbbeta3. Current Position and Affiliation: Principal Scientist, Drug Discovery Group, Schrödinger, New York, USA |
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Dr. Mustafa Burak Boz
Period in the Lab: 2012-2013 Synopsis of Research: Self-association of opioid receptors. Current Position and Affiliations: Senior Intellectual Property Specialist at Hayat Kimya, Turkey
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Dr. Anna Ivanova
Period in the Lab: Summer 2012 Synopsis of Research: GPCR-OKB curation |
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Dr. Ernesto Borrero
Period in the Lab: 2011-2012 Synopsis of Research: Self-association of GPCRs in flat and vesicle membranes Current Position and Affiliation: MD Student, University of Puerto Rico, School of Medicine. |
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Dr. Guido Scarabelli
Period in the Lab: 2011- 2012 Synopsis of Research: Conformational sampling of peptides using adaptive biasing methods Current Position and Affiliation: Senior Scientist, Schrödinger, Boston, MA |
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Dr. Hao Wang
Period in the Lab: 2009- 2011 Synopsis of Research: Free-energy calculations of the amyloid precursor protein transmembrane domain. Current Position and Affiliation: Senior Scientist at Boyalife Wuxi, China
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Dr. Zheng Li
Period in the Lab: 2010- 2011 Synopsis of Research: Study of the interaction between 2AR and mGluR2. Current Position and Affiliation: Postdoctoral Associate, Weill Medical College of Cornell University |
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Dr. Neville Yimnai Forlemu
Period in the Lab: 2009- 2010 Synopsis of Research: Structural Study of the Serotonin-Metabotropic Receptor Complex. Current Position and Affiliation: Associate Professor at Georgia Gwinnett College Lawrenceville, GA |
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Dr. Andrea Bortolato
Period in the Lab: 2007- 2009 Synopsis of Research: Prediction of Opioid Receptor Dimer Conformation. Current Position and Affiliation: Principal Scientist, Bristol Myers Squibb, New Jersey, USA |
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Dr. Marta Murcia
Period in the Lab: 2005-2008 Synopsis of Research: Computational studies of integrin alphaIIbbeta3. Current Position and Affiliation: Director, Strategic Alliances at Blueprint Medicines, New York, NY |
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Dr. Debashree Bandyopadhyay
Period in the Lab: 2007-2008 Synopsis of Research: Prediction of loop structures of GPCRs. Current Position and Affiliation: Associate Professor, Birla Institute of Technology and Science, Pilani, India |
| UNDEGRADUATE AND GRADUATE STUDENTS | |||||
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Nicolas Riina
MD Student Period in the lab: Summer-Fall 2023 Synopsis of Research: Protein language models and graph convolutional neural networks for GPCR bioactivity predictions |
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Eduard Neu
Visiting PhD Student Period in the lab: Fall 2023 Synopsis of Research: Binding of photoswitchable ligands to GPCRs by metadynamics; Binding and dynamics of saxitoxin-saxiphilin complexes |
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Olivia Cullins
Rotation MSTP Student Period in the lab: Spring 2023 Synopsis of Research: Transfer Learning applied to GPCRs |
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Carlos André Viegas Barreto
Visiting PhD Student Period in the lab: Spring 2023 Synopsis of Research: Enhanced molecular dynamics simulations of the ghrelin receptor |
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Paul Morgan
Rotation PhD Student Period in the lab: Summer 2022 Synopsis of Research: Structure-Based Discovery of a Novel Class of Small-Molecule Pure Antagonist of Integrin aVb3 |
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Sarah Maskri
Visiting PhD Student Period in the lab: Fall 2021 Synopsis of Research: Targeting ACE2-RBD interface formed by SARS-Cov-2 |
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Levon Rodriguez
Rotation PhD Student Period in the lab: Fall 2021 Synopsis of Research: Design of selective mitragynine derivatives |
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Stephanie Christie
Graduate Student Period in the Lab: 2016- 2020 Dissertation Title: Inhibiting the SOX11 Transcription Factor in Mantle Cell Lymphoma |
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Mariona Torrens Fontanals
Visiting PhD Student Period in the lab: Spring 2019 Synopsis of Research: Enhanced simulations of binding of antipsychotic drugs to aminergic G protein-coupled receptors. |
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Nicole Zatorski
Rotation MD/PhD student Period in the Lab: Summer 2018 Synopsis of Research: Binding poses of allosteric modulators of mu-opioid receptos assessed by metadynamics |
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Edward Zhang
Visiting Undergraduate Student Period in the lab: Summer 2017 Synopsis of Research: Virtual screening of beta3 integrins |
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Rachel Saylor-Crowley
Visiting graduate student Period in the Lab: Winter 2015 Synopsis of Research: Docking of kurkinorin and its derivatives. Current Position and Affiliation: Graduate Research Assistant at The University of Kansas |
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Brennica Marlow
Post-baccalaureate Research Education Program (PREP) Student Period in the Lab: 2014-2015 Synopsis of Research: Rational design of bitopic ligands for muscarinic receptors Current Position and Affiliation: Scientist, Next Generation Medicine Design, Bristol Myers Squibb, Redwood City, CA, USA |
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Jennifer Stockert
Rotation graduate student Period in the Lab: Summer 2014 Synopsis of Research: Molecular modeling of GPR171 Current Position and Affiliation: PhD student, ISMMS |
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Irene Rodriguez Sanchez
Visiting MS student Period in the Lab: Summer 2014 Synopsis of Research: Exploring the potential of muscarinic receptor 3 as a direct pharmacological target in lung cancer. Current Position and Affiliation: Project Research Coordinator at Memorial Sloan Kettering’s Pediatrics Department |
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Ramon Guixa
Visiting graduate student Period in the Lab: Fall 2013 Synopsis of Research: Assessing strength of GPCR association Current Position and Affiliation: PhD student, Institut Hospital del Mar d’Investigacions Mediques, Barcelona, Spain |
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Charudatta Navare
Rotation graduate student Period in the Lab: Fall 2013 Synopsis of Research: Selectivity of ligand binding to opioid receptors. Current Position and Affiliation: PhD student, Mount Sinai |
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Robert Colef
Visiting Undergraduate Student (NYU) Period in the lab: Summer 2013 Synopsis of Research: Multivariate discriminant analysis of mu-opioid ligands |
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Dr. Juan Carlos Mobarec-Lubies
Graduate Student Period in the Lab: 2007- 2011 Dissertation Title: The impact of new structural information on the computational modeling of G protein-coupled receptors. Current Position and Affiliation: Computational Team Leader, AstraZeneca, Cambridge, UK |
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Marta Camacho-Artacho
Undergraduate trainee Period in the Lab: 2009- 2010 Synopsis of Research: GPCR-OKB curation and docking at ligand-specific conformational states Current Position and Affiliation: PhD student, Centro Nacional de Investigaciones Oncológicas (CNIO), Spain |
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Yan Kou
Rotation graduate student Period in the Lab: Sep-Dec 2010 Synopsis of Research: Building a GPCR ligand-specific database Current Position and Affiliation: PhD student, Mount Sinai |
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Aditi Dandapani
Visiting undergraduate student Period in the Lab: Summer 2008 Synopsis of Research: Molecular Modeling of GPCRs Current Position and Affiliation: PhD in Applied Math, Columbia University, New York, NY |
| VISITING HIGH SCHOOL STUDENTS | |||||
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Pooja Rajadurai
Visiting High School Student (Yorktown High School) Period in the lab: Summer 2017 Synopsis of Research: Identifying Ligands That Exert Analgesia with Less Adverse Effects than Morphine Using Computer Simulation. |
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Janani Rajadurai
Visiting High School Student (Yorktown High School) Period in the lab: Summer 2017 Synopsis of Research: Identifying Ligands That Exert Analgesia with Less Adverse Effects than Morphine Using Computer Simulation. |
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Edward Zhang
Visiting High School Student (Jericho High School) Period in the lab: Summer 2015 Synopsis of Research: Hidden Markov Model analysis of trajectories from single-molecule tracking and essential dynamics of opioid receptors. |
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Gaiana Joseph
Visiting High School Student (Saint Vincent Ferrer High School) Period in the lab: 2012-2013 Synopsis of Research: Virtual screening of opioid receptors. |
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Emily Ramirez
Visiting high school student Period in the Lab: Summer 2012 Synopsis of Research: An introduction to rational drug design. Current Position and Affiliation: Student, Brooklyn Technical High School, Brooklyn, NY |
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Vijay Ray
Visiting high school student Period in the Lab: Summer 2008 Synopsis of Research: Computational studies of GPCR stability conferred by point mutations. Current Position and Affiliation: Undergrad in Engineering, Cooper Union, New York, NY |